Detailed results of ZR18_R3Cons_em_bcr3 by PSVS

Output from PDBStat

Constraints analysis

table of NOE constraints


# -------------- SUMMARY OF RESTRAINTS  --------------- 
# TOTAL NUMBER OF NOE RESTRAINTS            :  1137
#      INTRA-RESIDUE RESTRAINTS   (I=J)     :   168
#      SEQUENTIAL    RESTRAINTS   (I-J)=1   :   337
#          BACKBONE-BACKBONE                :        82
#          BACKBONE-SIDE CHAIN              :        37
#          SIDE CHAIN-SIDE CHAIN            :       218
#      MEDIUM RANGE  RESTRAINTS  1<(I-J)<5  :   217
#          BACKBONE-BACKBONE                :        30
#          BACKBONE-SIDE CHAIN              :        43
#          SIDE CHAIN-SIDE CHAIN            :       144
#      LONG  RANGE   RESTRAINTS   (I-J)>=5  :   415
# TOTAL HYDROGEN BOND RESTRAINTS            :     0
#      LONG RANGE H-BOND RESTR.   (I-J)>=5  :     0
# DISULFIDE RESTRAINTS                      :     0
# INTRA-CHAIN RESTRAINTS                    :  1137
# INTER-CHAIN RESTRAINTS                    :     0
# AMBIGUOUS RESTRAINTS                      :     0
# ----------------------------------------------------- 
# ----------------------------------------------------- 
# ----------------------------------------------------- 


# RES   #    INTRA  INTER   seq    med    lng   InterChain
 MET     1      0    4.5    1.0    0.0    3.5    0.0
 LYS     2      4    4.5    2.0    0.5    2.0    0.0
 ILE     3      4   17.5    4.5    2.0   11.0    0.0
 ILE     4      4   16.0    7.0    0.5    8.5    0.0
 SER     5      0    8.0    4.0    1.0    3.0    0.0
 ILE     6      5    8.0    3.0    1.5    3.5    0.0
 SER     7      0    6.5    4.0    0.0    2.5    0.0
 GLU     8      3    4.5    4.0    0.5    0.0    0.0
 THR     9      0    6.0    5.0    1.0    0.0    0.0
 PRO    10      0    5.5    5.5    0.0    0.0    0.0
 ASN    11      2    4.0    3.0    1.0    0.0    0.0
 HIS    12      1    1.5    0.0    0.5    1.0    0.0
 ASN    13      2    5.0    1.0    0.0    4.0    0.0
 THR    14      0    9.5    2.5    0.5    6.5    0.0
 MET    15      0   16.0    4.0    0.0   12.0    0.0
 LYS    16      6   12.5    3.5    0.0    9.0    0.0
 ILE    17      4   15.0    3.5    0.5   11.0    0.0
 THR    18      1   13.5    5.0    0.0    8.5    0.0
 LEU    19      3   17.5    5.0    2.5   10.0    0.0
 SER    20      0    8.5    3.5    0.0    5.0    0.0
 GLU    21      1    6.0    3.0    2.0    1.0    0.0
 SER    22      1    4.0    3.0    0.0    1.0    0.0
 ARG    23      3    4.0    3.5    0.5    0.0    0.0
 GLU    24      1    4.5    4.5    0.0    0.0    0.0
 GLY    25      0    3.5    2.5    1.0    0.0    0.0
 MET    26      1    5.0    1.5    0.0    3.5    0.0
 THR    27      0    3.0    2.5    0.5    0.0    0.0
 SER    28      0    7.5    3.0    0.0    4.5    0.0
 ASP    29      0    9.0    3.0    1.5    4.5    0.0
 THR    30      1    6.0    3.0    0.0    3.0    0.0
 TYR    31      2   22.5    3.5    3.5   15.5    0.0
 THR    32      0    6.5    4.0    0.0    2.5    0.0
 LYS    33      4    4.5    3.0    0.5    1.0    0.0
 VAL    34      3   15.5    3.0    2.0   10.5    0.0
 ASP    35      0    6.5    2.5    3.0    1.0    0.0
 ASP    36      0    1.5    1.0    0.0    0.5    0.0
 SER    37      0    3.0    2.5    0.5    0.0    0.0
 GLN    38      6   17.0    5.0    6.5    5.5    0.0
 PRO    39      0   19.5    5.0   13.0    1.5    0.0
 ALA    40      0    7.0    3.5    3.5    0.0    0.0
 PHE    41      1   10.5    3.0    3.5    4.0    0.0
 ILE    42      6   36.0    5.5   20.0   10.5    0.0
 ASN    43      7   18.0    5.0    6.0    7.0    0.0
 ASP    44      0    7.0    2.0    3.5    1.5    0.0
 ILE    45      6   21.5    4.5    6.5   10.5    0.0
 LEU    46      3   24.5    5.0    4.5   15.0    0.0
 LYS    47      7   11.0    4.0    4.0    3.0    0.0
 VAL    48      2   19.5    7.0    5.0    7.5    0.0
 GLU    49      1    7.0    6.5    0.5    0.0    0.0
 GLY    50      0    8.0    3.0    0.5    4.5    0.0
 VAL    51      2   13.5    3.0    3.5    7.0    0.0
 LYS    52      5    7.5    3.5    0.0    4.0    0.0
 SER    53      0    9.0    3.5    0.5    5.0    0.0
 ILE    54      4   27.5    5.0    1.5   21.0    0.0
 PHE    55      1   15.5    5.0    3.0    7.5    0.0
 HIS    56      2   17.5    4.5    2.0   11.0    0.0
 VAL    57      2   18.0    6.0    7.5    4.5    0.0
 MET    58      1    6.5    5.0    1.5    0.0    0.0
 ASP    59      0    7.0    3.5    0.0    3.5    0.0
 PHE    60      1   21.5    6.0    7.0    8.5    0.0
 ILE    61      5   25.5    6.5    2.0   17.0    0.0
 SER    62      0   12.0    4.5    1.5    6.0    0.0
 VAL    63      2   17.0    3.5    1.0   12.5    0.0
 ASP    64      0   12.0    3.0    0.0    9.0    0.0
 LYS    65     10   19.0    5.0    2.5   11.5    0.0
 GLU    66      2   13.5    5.5    4.0    4.0    0.0
 ASN    67      0    5.0    3.0    0.0    2.0    0.0
 ASP    68      0    3.0    2.0    1.0    0.0    0.0
 ALA    69      0    9.0    1.5    5.5    2.0    0.0
 ASN    70      1    4.5    2.0    2.5    0.0    0.0
 TRP    71      5   30.0    2.5    7.5   20.0    0.0
 GLU    72      1    5.5    3.0    2.5    0.0    0.0
 THR    73      0    9.5    6.0    3.5    0.0    0.0
 VAL    74      3   18.5    6.0    9.0    3.5    0.0
 LEU    75      4   15.0    5.5    8.5    1.0    0.0
 PRO    76      0    8.0    6.5    1.5    0.0    0.0
 LYS    77      9   19.0    6.0    6.5    6.5    0.0
 VAL    78      3   16.5    5.5    7.5    3.5    0.0
 GLU    79      1   10.0    4.0    4.5    1.5    0.0
 ALA    80      0    6.5    3.0    3.5    0.0    0.0
 VAL    81      3   16.0    4.5    4.0    7.5    0.0
 PHE    82      2   20.5    5.0    3.0   12.5    0.0
 GLU    83      1   10.5    6.0    3.5    1.0    0.0
 LEU    84      2   10.0    6.5    1.5    2.0    0.0
 GLU    85      1    3.5    3.5    0.0    0.0    0.0
 HIS    86      0    2.0    2.0    0.0    0.0    0.0
 HIS    87      0    1.0    1.0    0.0    0.0    0.0
 HIS    88      0    0.0    0.0    0.0    0.0    0.0
 HIS    89      0    0.0    0.0    0.0    0.0    0.0
 HIS    90      0    0.0    0.0    0.0    0.0    0.0
 HIS    91      0    0.0    0.0    0.0    0.0    0.0
# TOTAL        168  969.0  337.0  217.0  415.0    0.0

# TOTAL NUMBER OF RESTRAINTS  (CHECKING): 1137.0

List of conformationally-resticting NOE constraints

 assign ((resid   1 and name HA   ))   ( (resid   2 and name HN   )) assign ((resid   1 and name HA   ))   ( (resid  20 and name HB#  )) assign ((resid   1 and name HA   ))   ( (resid  26 and name HE#  )) assign ((resid   1 and name HB#  ))   ( (resid  82 and name HD#  )) assign ((resid   1 and name HG#  ))   ( (resid   2 and name HN   )) assign ((resid   1 and name HG#  ))   ( (resid  19 and name HD2# )) assign ((resid   1 and name HG#  ))   ( (resid  20 and name HN   )) assign ((resid   1 and name HG2  ))   ( (resid  26 and name HE#  )) assign ((resid   1 and name HG1  ))   ( (resid  26 and name HE#  )) assign ((resid   2 and name HN   ))   ( (resid  20 and name HN   )) assign ((resid   2 and name HA   ))   ( (resid   3 and name HN   )) assign ((resid   2 and name HB#  ))   ( (resid   2 and name HD#  )) assign ((resid   2 and name HB#  ))   ( (resid   2 and name HE#  )) assign ((resid   2 and name HB#  ))   ( (resid   3 and name HN   )) assign ((resid   2 and name HB#  ))   ( (resid  83 and name HG#  )) assign ((resid   2 and name HG2  ))   ( (resid   2 and name HE#  )) assign ((resid   2 and name HG1  ))   ( (resid   2 and name HE#  )) assign ((resid   2 and name HG#  ))   ( (resid  82 and name HB#  )) assign ((resid   2 and name HD#  ))   ( (resid  83 and name HB#  )) assign ((resid   2 and name HE#  ))   ( (resid   4 and name HD1# )) assign ((resid   3 and name HN   ))   ( (resid   3 and name HB   )) assign ((resid   3 and name HN   ))   ( (resid   3 and name HG12 )) assign ((resid   3 and name HN   ))   ( (resid   3 and name HG11 )) assign ((resid   3 and name HN   ))   ( (resid   3 and name HD1# )) assign ((resid   3 and name HN   ))   ( (resid  19 and name HD2# )) assign ((resid   3 and name HN   ))   ( (resid  82 and name HB2  )) assign ((resid   3 and name HN   ))   ( (resid  82 and name HB1  )) assign ((resid   3 and name HA   ))   ( (resid   4 and name HN   )) assign ((resid   3 and name HA   ))   ( (resid   4 and name HB   )) assign ((resid   3 and name HA   ))   ( (resid   5 and name HN   )) assign ((resid   3 and name HA   ))   ( (resid  17 and name HG2# )) assign ((resid   3 and name HA   ))   ( (resid  19 and name HD2# )) assign ((resid   3 and name HG1# ))   ( (resid   4 and name HN   )) assign ((resid   3 and name HG1# ))   ( (resid   4 and name HD1# )) assign ((resid   3 and name HG1# ))   ( (resid  17 and name HG1# )) assign ((resid   3 and name HG1# ))   ( (resid  17 and name HG2# )) assign ((resid   3 and name HG1# ))   ( (resid  19 and name HD2# )) assign ((resid   3 and name HG1# ))   ( (resid  82 and name HN   )) assign ((resid   3 and name HG1# ))   ( (resid  82 and name HB2  )) assign ((resid   3 and name HG1# ))   ( (resid  82 and name HB1  )) assign ((resid   3 and name HG1# ))   ( (resid  82 and name HD#  )) assign ((resid   3 and name HG2# ))   ( (resid   4 and name HN   )) assign ((resid   3 and name HG2# ))   ( (resid   4 and name HA   )) assign ((resid   3 and name HG2# ))   ( (resid   4 and name HG1# )) assign ((resid   3 and name HG2# ))   ( (resid   5 and name HN   )) assign ((resid   3 and name HG2# ))   ( (resid   6 and name HN   )) assign ((resid   3 and name HG2# ))   ( (resid   6 and name HG1# )) assign ((resid   3 and name HG2# ))   ( (resid  18 and name HN   )) assign ((resid   3 and name HD1# ))   ( (resid  79 and name HA   )) assign ((resid   3 and name HD1# ))   ( (resid  79 and name HG2  )) assign ((resid   3 and name HD1# ))   ( (resid  79 and name HG1  )) assign ((resid   3 and name HD1# ))   ( (resid  82 and name HN   )) assign ((resid   3 and name HD1# ))   ( (resid  82 and name HB2  )) assign ((resid   3 and name HD1# ))   ( (resid  82 and name HB1  )) assign ((resid   3 and name HD1# ))   ( (resid  82 and name HD#  )) assign ((resid   3 and name HD1# ))   ( (resid  82 and name HE#  )) assign ((resid   3 and name HD1# ))   ( (resid  82 and name HZ   )) assign ((resid   4 and name HN   ))   ( (resid   4 and name HB   )) assign ((resid   4 and name HN   ))   ( (resid   4 and name HG12 )) assign ((resid   4 and name HN   ))   ( (resid   4 and name HG11 )) assign ((resid   4 and name HN   ))   ( (resid   4 and name HD1# )) assign ((resid   4 and name HN   ))   ( (resid   5 and name HN   )) assign ((resid   4 and name HN   ))   ( (resid  18 and name HB   )) assign ((resid   4 and name HN   ))   ( (resid  19 and name HA   )) assign ((resid   4 and name HN   ))   ( (resid  19 and name HD2# )) assign ((resid   4 and name HB   ))   ( (resid   5 and name HN   )) assign ((resid   4 and name HB   ))   ( (resid   5 and name HB#  )) assign ((resid   4 and name HB   ))   ( (resid  18 and name HB   )) assign ((resid   4 and name HB   ))   ( (resid  18 and name HG2# )) assign ((resid   4 and name HG12 ))   ( (resid   5 and name HN   )) assign ((resid   4 and name HG11 ))   ( (resid   5 and name HN   )) assign ((resid   4 and name HG12 ))   ( (resid  18 and name HG2# )) assign ((resid   4 and name HG11 ))   ( (resid  18 and name HG2# )) assign ((resid   4 and name HG12 ))   ( (resid  20 and name HN   )) assign ((resid   4 and name HG11 ))   ( (resid  20 and name HN   )) assign ((resid   4 and name HG12 ))   ( (resid  20 and name HA   )) assign ((resid   4 and name HG11 ))   ( (resid  20 and name HA   )) assign ((resid   4 and name HG2# ))   ( (resid   5 and name HN   )) assign ((resid   4 and name HG2# ))   ( (resid   5 and name HB#  )) assign ((resid   4 and name HG2# ))   ( (resid  18 and name HB   )) assign ((resid   4 and name HG2# ))   ( (resid  18 and name HG2# )) assign ((resid   4 and name HD1# ))   ( (resid  18 and name HG2# )) assign ((resid   4 and name HD1# ))   ( (resid  20 and name HN   )) assign ((resid   4 and name HD1# ))   ( (resid  20 and name HA   )) assign ((resid   4 and name HD1# ))   ( (resid  20 and name HB#  )) assign ((resid   5 and name HN   ))   ( (resid  17 and name HA   )) assign ((resid   5 and name HN   ))   ( (resid  18 and name HN   )) assign ((resid   5 and name HN   ))   ( (resid  18 and name HA   )) assign ((resid   5 and name HN   ))   ( (resid  18 and name HB   )) assign ((resid   5 and name HN   ))   ( (resid  18 and name HG2# )) assign ((resid   5 and name HB#  ))   ( (resid   6 and name HN   )) assign ((resid   5 and name HB#  ))   ( (resid  18 and name HG2# )) assign ((resid   6 and name HN   ))   ( (resid   6 and name HB   )) assign ((resid   6 and name HN   ))   ( (resid   6 and name HG1# )) assign ((resid   6 and name HN   ))   ( (resid   6 and name HD1# )) assign ((resid   6 and name HA   ))   ( (resid   7 and name HN   )) assign ((resid   6 and name HB   ))   ( (resid   7 and name HN   )) assign ((resid   6 and name HG12 ))   ( (resid   6 and name HG2# )) assign ((resid   6 and name HG11 ))   ( (resid   6 and name HG2# )) assign ((resid   6 and name HG1# ))   ( (resid  15 and name HB#  )) assign ((resid   6 and name HG1# ))   ( (resid  17 and name HG1# )) assign ((resid   6 and name HG2# ))   ( (resid   7 and name HN   )) assign ((resid   6 and name HG2# ))   ( (resid   7 and name HB#  )) assign ((resid   6 and name HG2# ))   ( (resid   8 and name HN   )) assign ((resid   6 and name HG2# ))   ( (resid  15 and name HB#  )) assign ((resid   6 and name HG2# ))   ( (resid  15 and name HG2  )) assign ((resid   6 and name HG2# ))   ( (resid  15 and name HG1  )) assign ((resid   6 and name HG2# ))   ( (resid  15 and name HE#  )) assign ((resid   6 and name HG2# ))   ( (resid  16 and name HN   )) assign ((resid   6 and name HD1# ))   ( (resid   7 and name HN   )) assign ((resid   7 and name HN   ))   ( (resid  15 and name HB#  )) assign ((resid   7 and name HN   ))   ( (resid  16 and name HN   )) assign ((resid   7 and name HA   ))   ( (resid   8 and name HN   )) assign ((resid   7 and name HB2  ))   ( (resid   8 and name HN   )) assign ((resid   7 and name HB1  ))   ( (resid   8 and name HN   )) assign ((resid   7 and name HB2  ))   ( (resid  16 and name HB#  )) assign ((resid   7 and name HB1  ))   ( (resid  16 and name HB#  )) assign ((resid   7 and name HB#  ))   ( (resid  16 and name HD#  )) assign ((resid   8 and name HN   ))   ( (resid   8 and name HB2  )) assign ((resid   8 and name HN   ))   ( (resid   8 and name HB1  )) assign ((resid   8 and name HN   ))   ( (resid   8 and name HG#  )) assign ((resid   8 and name HN   ))   ( (resid   9 and name HG2# )) assign ((resid   8 and name HA   ))   ( (resid   9 and name HN   )) assign ((resid   8 and name HB2  ))   ( (resid   9 and name HN   )) assign ((resid   8 and name HB1  ))   ( (resid   9 and name HN   )) assign ((resid   8 and name HG#  ))   ( (resid   9 and name HN   )) assign ((resid   9 and name HN   ))   ( (resid  10 and name HD2  )) assign ((resid   9 and name HN   ))   ( (resid  10 and name HD1  )) assign ((resid   9 and name HB   ))   ( (resid  11 and name HN   )) assign ((resid   9 and name HG2# ))   ( (resid  10 and name HA   )) assign ((resid   9 and name HG2# ))   ( (resid  10 and name HB#  )) assign ((resid   9 and name HG2# ))   ( (resid  10 and name HD#  )) assign ((resid   9 and name HG2# ))   ( (resid  11 and name HN   )) assign ((resid  10 and name HB2  ))   ( (resid  11 and name HN   )) assign ((resid  10 and name HB1  ))   ( (resid  11 and name HN   )) assign ((resid  10 and name HG2  ))   ( (resid  11 and name HN   )) assign ((resid  10 and name HG1  ))   ( (resid  11 and name HN   )) assign ((resid  10 and name HD2  ))   ( (resid  11 and name HN   )) assign ((resid  10 and name HD1  ))   ( (resid  11 and name HN   )) assign ((resid  11 and name HN   ))   ( (resid  11 and name HB2  )) assign ((resid  11 and name HN   ))   ( (resid  11 and name HB1  )) assign ((resid  12 and name HA   ))   ( (resid  14 and name HN   )) assign ((resid  12 and name HA   ))   ( (resid  71 and name HE1  )) assign ((resid  12 and name HB#  ))   ( (resid  12 and name HD2  )) assign ((resid  12 and name HD2  ))   ( (resid  71 and name HE1  )) assign ((resid  13 and name HN   ))   ( (resid  14 and name HN   )) assign ((resid  13 and name HA   ))   ( (resid  65 and name HN   )) assign ((resid  13 and name HA   ))   ( (resid  71 and name HE1  )) assign ((resid  13 and name HB2  ))   ( (resid  13 and name HD22 )) assign ((resid  13 and name HB1  ))   ( (resid  13 and name HD22 )) assign ((resid  13 and name HB#  ))   ( (resid  14 and name HN   )) assign ((resid  13 and name HB2  ))   ( (resid  65 and name HN   )) assign ((resid  13 and name HB1  ))   ( (resid  65 and name HN   )) assign ((resid  13 and name HD21 ))   ( (resid  67 and name HA   )) assign ((resid  13 and name HD22 ))   ( (resid  67 and name HA   )) assign ((resid  13 and name HD21 ))   ( (resid  67 and name HB#  )) assign ((resid  13 and name HD22 ))   ( (resid  67 and name HB#  )) assign ((resid  14 and name HN   ))   ( (resid  71 and name HZ2  )) assign ((resid  14 and name HA   ))   ( (resid  15 and name HN   )) assign ((resid  14 and name HA   ))   ( (resid  15 and name HB#  )) assign ((resid  14 and name HA   ))   ( (resid  64 and name HA   )) assign ((resid  14 and name HA   ))   ( (resid  65 and name HN   )) assign ((resid  14 and name HA   ))   ( (resid  71 and name HZ2  )) assign ((resid  14 and name HA   ))   ( (resid  71 and name HH2  )) assign ((resid  14 and name HB   ))   ( (resid  64 and name HB2  )) assign ((resid  14 and name HB   ))   ( (resid  64 and name HB1  )) assign ((resid  14 and name HG2# ))   ( (resid  15 and name HN   )) assign ((resid  14 and name HG2# ))   ( (resid  62 and name HA   )) assign ((resid  14 and name HG2# ))   ( (resid  62 and name HB#  )) assign ((resid  14 and name HG2# ))   ( (resid  63 and name HN   )) assign ((resid  14 and name HG2# ))   ( (resid  64 and name HA   )) assign ((resid  14 and name HG2# ))   ( (resid  64 and name HB2  )) assign ((resid  14 and name HG2# ))   ( (resid  64 and name HB1  )) assign ((resid  15 and name HN   ))   ( (resid  63 and name HN   )) assign ((resid  15 and name HN   ))   ( (resid  63 and name HB   )) assign ((resid  15 and name HN   ))   ( (resid  71 and name HZ2  )) assign ((resid  15 and name HN   ))   ( (resid  71 and name HH2  )) assign ((resid  15 and name HA   ))   ( (resid  16 and name HN   )) assign ((resid  15 and name HB2  ))   ( (resid  16 and name HN   )) assign ((resid  15 and name HB1  ))   ( (resid  16 and name HN   )) assign ((resid  15 and name HB#  ))   ( (resid  63 and name HB   )) assign ((resid  15 and name HB#  ))   ( (resid  71 and name HZ2  )) assign ((resid  15 and name HB#  ))   ( (resid  71 and name HH2  )) assign ((resid  15 and name HG2  ))   ( (resid  16 and name HN   )) assign ((resid  15 and name HG1  ))   ( (resid  16 and name HN   )) assign ((resid  15 and name HG#  ))   ( (resid  63 and name HB   )) assign ((resid  15 and name HG2  ))   ( (resid  71 and name HZ2  )) assign ((resid  15 and name HG1  ))   ( (resid  71 and name HZ2  )) assign ((resid  15 and name HE#  ))   ( (resid  63 and name HB   )) assign ((resid  15 and name HE#  ))   ( (resid  71 and name HB#  )) assign ((resid  15 and name HE#  ))   ( (resid  71 and name HD1  )) assign ((resid  15 and name HE#  ))   ( (resid  71 and name HE1  )) assign ((resid  15 and name HE#  ))   ( (resid  71 and name HZ2  )) assign ((resid  15 and name HE#  ))   ( (resid  71 and name HE3  )) assign ((resid  15 and name HE#  ))   ( (resid  75 and name HG   )) assign ((resid  15 and name HE#  ))   ( (resid  75 and name HD1# )) assign ((resid  16 and name HN   ))   ( (resid  16 and name HG2  )) assign ((resid  16 and name HN   ))   ( (resid  16 and name HG1  )) assign ((resid  16 and name HN   ))   ( (resid  17 and name HN   )) assign ((resid  16 and name HA   ))   ( (resid  61 and name HN   )) assign ((resid  16 and name HA   ))   ( (resid  62 and name HN   )) assign ((resid  16 and name HA   ))   ( (resid  63 and name HN   )) assign ((resid  16 and name HG2  ))   ( (resid  16 and name HE2  )) assign ((resid  16 and name HG2  ))   ( (resid  16 and name HE1  )) assign ((resid  16 and name HG1  ))   ( (resid  16 and name HE2  )) assign ((resid  16 and name HG1  ))   ( (resid  16 and name HE1  )) assign ((resid  16 and name HG#  ))   ( (resid  17 and name HN   )) assign ((resid  16 and name HG2  ))   ( (resid  60 and name HB#  )) assign ((resid  16 and name HG1  ))   ( (resid  60 and name HB#  )) assign ((resid  16 and name HG2  ))   ( (resid  60 and name HD#  )) assign ((resid  16 and name HG1  ))   ( (resid  60 and name HD#  )) assign ((resid  16 and name HD#  ))   ( (resid  60 and name HD#  )) assign ((resid  16 and name HE2  ))   ( (resid  60 and name HB#  )) assign ((resid  16 and name HE1  ))   ( (resid  60 and name HB#  )) assign ((resid  16 and name HE2  ))   ( (resid  60 and name HD#  )) assign ((resid  16 and name HE1  ))   ( (resid  60 and name HD#  )) assign ((resid  16 and name HE#  ))   ( (resid  60 and name HE#  )) assign ((resid  17 and name HN   ))   ( (resid  17 and name HB   )) assign ((resid  17 and name HN   ))   ( (resid  17 and name HG12 )) assign ((resid  17 and name HN   ))   ( (resid  17 and name HG11 )) assign ((resid  17 and name HN   )) 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((resid  65 and name HD1  ))   ( (resid  69 and name HB#  )) assign ((resid  65 and name HD#  ))   ( (resid  71 and name HN   )) assign ((resid  65 and name HD#  ))   ( (resid  71 and name HE1  )) assign ((resid  65 and name HE#  ))   ( (resid  71 and name HN   )) assign ((resid  65 and name HE#  ))   ( (resid  71 and name HD1  )) assign ((resid  65 and name HE#  ))   ( (resid  71 and name HE1  )) assign ((resid  65 and name HE#  ))   ( (resid  71 and name HZ2  )) assign ((resid  66 and name HN   ))   ( (resid  66 and name HG2  )) assign ((resid  66 and name HN   ))   ( (resid  66 and name HG1  )) assign ((resid  66 and name HN   ))   ( (resid  67 and name HN   )) assign ((resid  66 and name HN   ))   ( (resid  69 and name HB#  )) assign ((resid  66 and name HA   ))   ( (resid  67 and name HB#  )) assign ((resid  66 and name HB#  ))   ( (resid  67 and name HN   )) assign ((resid  66 and name HB#  ))   ( (resid  67 and name HB#  )) assign ((resid  66 and name HB2  ))   ( (resid  68 and name HN   )) assign ((resid  66 and name HB1  ))   ( (resid  68 and name HN   )) assign ((resid  66 and name HB2  ))   ( (resid  69 and name HN   )) assign ((resid  66 and name HB1  ))   ( (resid  69 and name HN   )) assign ((resid  66 and name HB2  ))   ( (resid  69 and name HB#  )) assign ((resid  66 and name HB1  ))   ( (resid  69 and name HB#  )) assign ((resid  66 and name HG#  ))   ( (resid  69 and name HB#  )) assign ((resid  67 and name HN   ))   ( (resid  68 and name HN   )) assign ((resid  67 and name HB#  ))   ( (resid  68 and name HN   )) assign ((resid  68 and name HN   ))   ( (resid  69 and name HN   )) assign ((resid  68 and name HB#  ))   ( (resid  69 and name HN   )) assign ((resid  69 and name HB#  ))   ( (resid  70 and name HN   )) assign ((resid  69 and name HB#  ))   ( (resid  74 and name HG2# )) assign ((resid  70 and name HN   ))   ( (resid  74 and name HG2# )) assign ((resid  70 and name HA   ))   ( (resid  71 and name HN   )) assign ((resid  70 and name HB1  )) 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)) assign ((resid  72 and name HN   ))   ( (resid  72 and name HG#  )) assign ((resid  72 and name HN   ))   ( (resid  73 and name HN   )) assign ((resid  72 and name HA   ))   ( (resid  74 and name HN   )) assign ((resid  72 and name HA   ))   ( (resid  75 and name HB#  )) assign ((resid  72 and name HB2  ))   ( (resid  73 and name HN   )) assign ((resid  72 and name HB1  ))   ( (resid  73 and name HN   )) assign ((resid  72 and name HG#  ))   ( (resid  73 and name HN   )) assign ((resid  72 and name HG#  ))   ( (resid  75 and name HB#  )) assign ((resid  73 and name HN   ))   ( (resid  74 and name HN   )) assign ((resid  73 and name HN   ))   ( (resid  74 and name HB   )) assign ((resid  73 and name HN   ))   ( (resid  74 and name HG1# )) assign ((resid  73 and name HN   ))   ( (resid  74 and name HG2# )) assign ((resid  73 and name HN   ))   ( (resid  75 and name HN   )) assign ((resid  73 and name HB   ))   ( (resid  74 and name HN   )) assign ((resid  73 and name HG2# ))   ( 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and name HG1# ))   ( (resid  75 and name HN   )) assign ((resid  74 and name HG2# ))   ( (resid  75 and name HN   )) assign ((resid  74 and name HG1# ))   ( (resid  77 and name HN   )) assign ((resid  74 and name HG2# ))   ( (resid  77 and name HN   )) assign ((resid  74 and name HG2# ))   ( (resid  77 and name HD#  )) assign ((resid  74 and name HG1# ))   ( (resid  78 and name HN   )) assign ((resid  74 and name HG1# ))   ( (resid  78 and name HG2# )) assign ((resid  75 and name HN   ))   ( (resid  75 and name HG   )) assign ((resid  75 and name HN   ))   ( (resid  75 and name HD1# )) assign ((resid  75 and name HN   ))   ( (resid  76 and name HD2  )) assign ((resid  75 and name HN   ))   ( (resid  76 and name HD1  )) assign ((resid  75 and name HN   ))   ( (resid  77 and name HN   )) assign ((resid  75 and name HA   ))   ( (resid  78 and name HB   )) assign ((resid  75 and name HA   ))   ( (resid  78 and name HG1# )) assign ((resid  75 and name HA   ))   ( (resid  78 and name HG2# )) assign ((resid  75 and name HA   ))   ( (resid  79 and name HN   )) assign ((resid  75 and name HB#  ))   ( (resid  75 and name HD1# )) assign ((resid  75 and name HB#  ))   ( (resid  75 and name HD2# )) assign ((resid  75 and name HB#  ))   ( (resid  76 and name HD2  )) assign ((resid  75 and name HB#  ))   ( (resid  76 and name HD1  )) assign ((resid  75 and name HG   ))   ( (resid  76 and name HD#  )) assign ((resid  75 and name HD1# ))   ( (resid  76 and name HD#  )) assign ((resid  75 and name HD2# ))   ( (resid  76 and name HD#  )) assign ((resid  75 and name HD1# ))   ( (resid  78 and name HB   )) assign ((resid  75 and name HD2# ))   ( (resid  78 and name HB   )) assign ((resid  76 and name HA   ))   ( (resid  79 and name HN   )) assign ((resid  76 and name HA   ))   ( (resid  80 and name HN   )) assign ((resid  76 and name HB2  ))   ( (resid  77 and name HN   )) assign ((resid  76 and name HB1  ))   ( (resid  77 and name HN   )) assign ((resid  76 and name HG#  ))   ( (resid  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name HD#  )) assign ((resid  79 and name HG#  ))   ( (resid  83 and name HB2  )) assign ((resid  79 and name HG#  ))   ( (resid  83 and name HB1  )) assign ((resid  79 and name HG#  ))   ( (resid  83 and name HG#  )) assign ((resid  80 and name HN   ))   ( (resid  81 and name HN   )) assign ((resid  80 and name HA   ))   ( (resid  83 and name HB2  )) assign ((resid  80 and name HA   ))   ( (resid  83 and name HB1  )) assign ((resid  80 and name HA   ))   ( (resid  83 and name HG#  )) assign ((resid  80 and name HB#  ))   ( (resid  81 and name HN   )) assign ((resid  80 and name HB#  ))   ( (resid  81 and name HA   )) assign ((resid  80 and name HB#  ))   ( (resid  83 and name HN   )) assign ((resid  81 and name HN   ))   ( (resid  81 and name HB   )) assign ((resid  81 and name HN   ))   ( (resid  81 and name HG1# )) assign ((resid  81 and name HN   ))   ( (resid  81 and name HG2# )) assign ((resid  81 and name HN   ))   ( (resid  82 and name HN   )) assign ((resid  81 and name HA   )) 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4.00 2.20 4.00 4.00 2.20 3.00 4.00 2.20 2.00 4.00 2.20 2.00 4.00 2.20 2.00 4.00 2.20 1.00 3.00 1.20 0.50 4.00 2.20 2.00 4.00 2.20 1.00 4.00 2.20 2.00 4.00 2.20 2.00 4.00 2.20 2.00 4.00 2.20 2.00 4.00 2.20 2.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 2.00 4.00 2.20 2.00 4.00 2.20 2.00 4.00 2.20 2.00 4.00 2.20 2.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 2.00 4.00 2.20 1.00 3.00 1.20 0.50 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 2.00 4.00 2.20 2.00 4.00 2.20 3.00 4.00 2.20 3.00 4.00 2.20 3.00 4.00 2.20 2.00 4.00 2.20 4.00 4.00 2.20 4.00 4.00 2.20 2.00 4.00 2.20 2.00 4.00 2.20 2.00 3.00 1.20 1.50 4.00 2.20 2.00 4.00 2.20 4.00 4.00 2.20 4.00 4.00 2.20 2.00 4.00 2.20 2.00 4.00 2.20 1.00 4.00 2.20 3.00 4.00 2.20 3.00 4.00 2.20 2.00 4.00 2.20 2.00 3.00 1.20 0.50 4.00 2.20 2.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 3.00 4.00 2.20 3.00 4.00 2.20 4.00 4.00 2.20 4.00 4.00 2.20 3.00 4.00 2.20 4.00 4.00 2.20 4.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 2.00 4.00 2.20 1.00 3.00 1.20 0.50 4.00 2.20 1.00 4.00 2.20 2.00 4.00 2.20 2.00 4.00 2.20 2.00 4.00 2.20 2.00 4.00 2.20 2.00 4.00 2.20 3.00 4.00 2.20 4.00 4.00 2.20 2.00 4.00 2.20 2.00 3.00 1.20 0.50 4.00 2.20 2.00 4.00 2.20 2.00 3.00 1.20 0.50 4.00 2.20 2.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 2.00 4.00 2.20 2.00 4.00 2.20 2.00 4.00 2.20 2.00 4.00 2.20 2.00 3.00 1.20 0.50 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 2.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 3.00 4.00 2.20 2.00 4.00 2.20 2.00 4.00 2.20 2.00 4.00 2.20 2.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 2.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 2.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 2.00 4.00 2.20 2.00 4.00 2.20 2.00 4.00 2.20 2.00 4.00 2.20 2.00 4.00 2.20 2.00 4.00 2.20 2.00 4.00 2.20 2.00 4.00 2.20 2.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 2.00 4.00 2.20 2.00 4.00 2.20 2.00 4.00 2.20 3.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 2.00 4.00 2.20 2.00 4.00 2.20 3.00 4.00 2.20 1.00 3.00 1.20 1.50 3.00 1.20 0.50 4.00 2.20 2.00 4.00 2.20 2.00 4.00 2.20 3.00 4.00 2.20 2.00 3.00 1.20 0.50 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 2.00 4.00 2.20 2.00 4.00 2.20 2.00 4.00 2.20 3.00 4.00 2.20 3.00 4.00 2.20 2.00 4.00 2.20 1.00 4.00 2.20 2.00 4.00 2.20 2.00 4.00 2.20 1.00 4.00 2.20 2.00 4.00 2.20 1.00 4.00 2.20 2.00 4.00 2.20 1.00 4.00 2.20 2.00 4.00 2.20 2.00 3.00 1.20 0.50 4.00 2.20 1.00 4.00 2.20 2.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 2.00 4.00 2.20 3.00 2.50 0.70 0.40 4.00 2.20 1.00 4.00 2.20 2.00 4.00 2.20 2.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 2.00 4.00 2.20 2.00 4.00 2.20 3.00 4.00 2.20 3.00 4.00 2.20 3.00 3.00 1.20 0.50 4.00 2.20 2.00 4.00 2.20 2.00 3.00 1.20 0.50 4.00 2.20 2.00 4.00 2.20 1.00 4.00 2.20 2.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 2.00 4.00 2.20 2.00 4.00 2.20 2.00 4.00 2.20 2.00 4.00 2.20 3.00 4.00 2.20 2.00 4.00 2.20 3.00 4.00 2.20 1.00 4.00 2.20 2.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 2.00 4.00 2.20 2.00 4.00 2.20 1.00 4.00 2.20 3.00 4.00 2.20 3.00 4.00 2.20 2.00 4.00 2.20 2.00 4.00 2.20 2.00 4.00 2.20 3.00 4.00 2.20 3.00 4.00 2.20 2.00 4.00 2.20 2.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 2.00 4.00 2.20 3.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 2.00 3.00 1.20 0.50 4.00 2.20 2.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 2.00 4.00 2.20 2.00 4.00 2.20 2.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 2.00 4.00 2.20 3.00 4.00 2.20 2.00 4.00 2.20 2.00 3.00 1.20 0.50 4.00 2.20 2.00 4.00 2.20 2.00 3.00 1.20 0.50 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 2.00 4.00 2.20 2.00 3.00 1.20 0.50 4.00 2.20 2.00 4.00 2.20 2.00 4.00 2.20 2.00 4.00 2.20 2.00 4.00 2.20 4.00 4.00 2.20 4.00 4.00 2.20 2.00 4.00 2.20 2.00 3.00 1.20 0.50 4.00 2.20 2.00 4.00 2.20 1.00 4.00 2.20 3.00 3.00 1.20 1.50 4.00 2.20 4.00 4.00 2.20 2.00 4.00 2.20 2.00 4.00 2.20 3.00 3.00 1.20 0.50 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 2.00 4.00 2.20 2.00 4.00 2.20 2.00 4.00 2.20 2.00 3.00 1.20 0.50 4.00 2.20 2.00 4.00 2.20 2.00 3.00 1.20 0.50 4.00 2.20 1.00 4.00 2.20 2.00 4.00 2.20 2.00 4.00 2.20 1.00 4.00 2.20 3.00 4.00 2.20 3.00 4.00 2.20 2.00 4.00 2.20 2.00 4.00 2.20 1.00 3.00 1.20 0.50 4.00 2.20 2.00 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 3.00 4.00 2.20 2.00 3.00 1.20 0.50 4.00 2.20 1.00 4.00 2.20 2.00 3.00 1.20 0.50 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 3.00 4.00 2.20 2.00 4.00 2.20 1.00 4.00 2.20 2.00 3.00 1.20 0.50 3.00 1.20 0.50 4.00 2.20 1.00 4.00 2.20 1.00 4.00 2.20 2.00 4.00 2.20 2.00 4.00 2.20 2.00 4.00 2.20 2.00 4.00 2.20 2.00 4.00 2.20 2.00

list of removed NOE constraints

     1-> MET     1 HA   - MET      1 HG2   1.80  5.00 	 # NoRestrctn I [2.06 4.60] -- intra 
     2-> MET     1 HA   - MET      1 HG1   1.80  5.00 	 # NoRestrctn I [2.06 4.60] -- intra 
    12-> LYS     2 HN   - LYS      2 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
    24-> ILE     3 HN   - ILE      3 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
    28-> ILE     3 HN   - ILE      3 HG2#  1.80  6.00 	 # NoRestrctn I [2.04 4.91] -- intra 
    33-> ILE     3 HA   - ILE      3 HG12  1.80  5.00 	 # NoRestrctn I [2.06 4.60] -- intra 
    34-> ILE     3 HA   - ILE      3 HG11  1.80  5.00 	 # NoRestrctn I [2.06 4.60] -- intra 
    35-> ILE     3 HA   - ILE      3 HG2#  1.80  5.60 	 # NoRestrctn I [2.63 3.78] -- intra 
    36-> ILE     3 HA   - ILE      3 HD1#  1.80  6.00 	 # NoRestrctn I [2.11 5.99] -- intra 
    42-> ILE     3 HB   - ILE      3 HD1#  1.80  6.00 	 # NoRestrctn I [2.63 3.78] -- intra 
    43-> ILE     3 HG1# - ILE      3 HG2#  1.80  7.00 	 # NoRestrctn I [2.00 5.00] -- intra 
    53-> ILE     3 HG2# - ILE      3 HD1#  1.80  7.00 	 # NoRestrctn I [2.92 5.00] -- intra 
    70-> ILE     4 HN   - ILE      4 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
    74-> ILE     4 HN   - ILE      4 HG2#  1.80  6.00 	 # NoRestrctn I [2.04 4.91] -- intra 
    80-> ILE     4 HA   - ILE      4 HG12  1.80  5.00 	 # NoRestrctn I [2.06 4.60] -- intra 
    81-> ILE     4 HA   - ILE      4 HG11  1.80  5.00 	 # NoRestrctn I [2.06 4.60] -- intra 
    82-> ILE     4 HA   - ILE      4 HG2#  1.80  5.60 	 # NoRestrctn I [2.63 3.78] -- intra 
    83-> ILE     4 HA   - ILE      4 HD1#  1.80  6.00 	 # NoRestrctn I [2.11 5.99] -- intra 
    84-> ILE     4 HA   - SER      5 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
    85-> ILE     4 HB   - ILE      4 HD1#  1.80  6.00 	 # NoRestrctn I [2.63 3.78] -- intra 
    90-> ILE     4 HG1# - ILE      4 HG2#  1.80  7.00 	 # NoRestrctn I [2.00 5.00] -- intra 
   107-> SER     5 HN   - SER      5 HA    1.80  3.50 	 # NoRestrctn I [2.22 2.95] -- intra 
   108-> SER     5 HN   - SER      5 HB#   1.80  6.00 	 # NoRestrctn I [2.29 3.93] -- intra 
   114-> SER     5 HA   - ILE      6 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
   117-> ILE     6 HN   - ILE      6 HA    1.80  3.50 	 # NoRestrctn I [2.22 2.95] -- intra 
   120-> ILE     6 HN   - ILE      6 HG2#  1.80  6.00 	 # NoRestrctn I [2.04 4.91] -- intra 
   123-> ILE     6 HB   - ILE      6 HD1#  1.80  6.00 	 # NoRestrctn I [2.63 3.78] -- intra 
   138-> SER     7 HN   - SER      7 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
   139-> SER     7 HN   - SER      7 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   140-> SER     7 HN   - SER      7 HB1   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   149-> GLU     8 HN   - GLU      8 HA    1.80  3.50 	 # NoRestrctn I [2.22 2.95] -- intra 
   158-> THR     9 HN   - THR      9 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
   159-> THR     9 HN   - THR      9 HG2#  1.80  6.00 	 # NoRestrctn I [2.04 5.99] -- intra 
   160-> THR     9 HN   - PRO     10 HA    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
   168-> PRO    10 HA   - ASN     11 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
   175-> PRO    10 HD#  - ASN     11 HB#   1.80  7.00 	 # NoRestrctn S [2.00 5.99] -- sequential
   176-> ASN    11 HN   - ASN     11 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
   179-> ASN    11 HB2  - ASN     11 HD21  1.80  5.00 	 # NoRestrctn I [2.10 3.57] -- intra 
   180-> ASN    11 HB1  - ASN     11 HD21  1.80  5.00 	 # NoRestrctn I [2.10 3.57] -- intra 
   185-> ASN    13 HN   - ASN     13 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
   186-> ASN    13 HN   - ASN     13 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   187-> ASN    13 HN   - ASN     13 HB1   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   189-> ASN    13 HA   - THR     14 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
   192-> ASN    13 HB2  - ASN     13 HD21  1.80  5.00 	 # NoRestrctn I [2.10 3.57] -- intra 
   194-> ASN    13 HB1  - ASN     13 HD21  1.80  5.00 	 # NoRestrctn I [2.10 3.57] -- intra 
   203-> THR    14 HN   - THR     14 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
   204-> THR    14 HN   - THR     14 HB    1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   206-> THR    14 HA   - THR     14 HG2#  1.80  5.60 	 # NoRestrctn I [2.00 4.50] -- intra 
   222-> MET    15 HN   - MET     15 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
   223-> MET    15 HN   - MET     15 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   224-> MET    15 HN   - MET     15 HB1   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   248-> LYS    16 HN   - LYS     16 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
   249-> LYS    16 HN   - LYS     16 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   250-> LYS    16 HN   - LYS     16 HB1   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   254-> LYS    16 HA   - LYS     16 HG#   1.80  6.00 	 # NoRestrctn I [2.23 4.01] -- intra 
   255-> LYS    16 HA   - ILE     17 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
   259-> LYS    16 HB2  - LYS     16 HD#   1.80  6.00 	 # NoRestrctn I [2.00 4.90] -- intra 
   260-> LYS    16 HB1  - LYS     16 HD#   1.80  6.00 	 # NoRestrctn I [2.00 4.90] -- intra 
   276-> ILE    17 HN   - ILE     17 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
   288-> ILE    17 HB   - ILE     17 HD1#  1.80  6.00 	 # NoRestrctn I [2.63 3.78] -- intra 
   292-> ILE    17 HG1# - ILE     17 HG2#  1.80  7.00 	 # NoRestrctn I [2.00 5.00] -- intra 
   306-> THR    18 HN   - THR     18 HA    1.80  3.50 	 # NoRestrctn I [2.22 2.95] -- intra 
   308-> THR    18 HN   - THR     18 HG2#  1.80  6.00 	 # NoRestrctn I [2.04 5.99] -- intra 
   317-> LEU    19 HN   - LEU     19 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
   318-> LEU    19 HN   - LEU     19 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   319-> LEU    19 HN   - LEU     19 HB1   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   326-> LEU    19 HA   - LEU     19 HD2#  1.80  6.00 	 # NoRestrctn I [2.11 5.99] -- intra 
   328-> LEU    19 HB2  - LEU     19 HD1#  1.80  6.00 	 # NoRestrctn I [2.00 4.90] -- intra 
   329-> LEU    19 HB2  - LEU     19 HD2#  1.80  6.00 	 # NoRestrctn I [2.00 4.90] -- intra 
   330-> LEU    19 HB1  - LEU     19 HD1#  1.80  6.00 	 # NoRestrctn I [2.00 4.90] -- intra 
   331-> LEU    19 HB1  - LEU     19 HD2#  1.80  6.00 	 # NoRestrctn I [2.00 4.90] -- intra 
   351-> SER    20 HN   - SER     20 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
   352-> SER    20 HN   - SER     20 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   353-> SER    20 HN   - SER     20 HB1   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   355-> SER    20 HN   - GLU     21 HA    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
   356-> SER    20 HA   - GLU     21 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
   358-> GLU    21 HN   - GLU     21 HA    1.80  3.50 	 # NoRestrctn I [2.22 2.95] -- intra 
   359-> GLU    21 HN   - GLU     21 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   360-> GLU    21 HN   - GLU     21 HB1   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   369-> SER    22 HN   - SER     22 HB#   1.80  4.50 	 # NoRestrctn I [2.29 3.93] -- intra 
   374-> ARG    23 HN   - ARG     23 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
   375-> ARG    23 HN   - ARG     23 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   376-> ARG    23 HN   - ARG     23 HB1   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   380-> ARG    23 HA   - ARG     23 HG#   1.80  6.00 	 # NoRestrctn I [2.23 4.01] -- intra 
   382-> ARG    23 HB2  - ARG     23 HD#   1.80  6.00 	 # NoRestrctn I [2.00 4.90] -- intra 
   383-> ARG    23 HB1  - ARG     23 HD#   1.80  6.00 	 # NoRestrctn I [2.00 4.90] -- intra 
   389-> GLU    24 HN   - GLU     24 HA    1.80  3.50 	 # NoRestrctn I [2.22 2.95] -- intra 
   390-> GLU    24 HN   - GLU     24 HB#   1.80  4.50 	 # NoRestrctn I [2.29 3.93] -- intra 
   392-> GLU    24 HA   - GLU     24 HG#   1.80  6.00 	 # NoRestrctn I [2.23 4.01] -- intra 
   397-> GLY    25 HN   - GLY     25 HA#   1.80  5.60 	 # NoRestrctn I [2.00 2.99] -- intra 
   399-> GLY    25 HA#  - MET     26 HN    1.80  5.60 	 # NoRestrctn S [2.00 3.55] -- sequential
   401-> MET    26 HN   - MET     26 HA    1.80  3.50 	 # NoRestrctn I [2.22 2.95] -- intra 
   402-> MET    26 HN   - MET     26 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   403-> MET    26 HN   - MET     26 HB1   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   409-> THR    27 HN   - THR     27 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
   410-> THR    27 HN   - THR     27 HB    1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   411-> THR    27 HN   - THR     27 HG2#  1.80  6.00 	 # NoRestrctn I [2.04 5.99] -- intra 
   412-> THR    27 HA   - THR     27 HG2#  1.80  5.60 	 # NoRestrctn I [2.00 4.50] -- intra 
   416-> SER    28 HN   - SER     28 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
   417-> SER    28 HN   - SER     28 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   418-> SER    28 HN   - SER     28 HB1   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   431-> ASP    29 HN   - ASP     29 HA    1.80  3.50 	 # NoRestrctn I [2.22 2.95] -- intra 
   432-> ASP    29 HN   - ASP     29 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   433-> ASP    29 HN   - ASP     29 HB1   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   449-> THR    30 HN   - THR     30 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
   451-> THR    30 HN   - THR     30 HG2#  1.80  6.00 	 # NoRestrctn I [2.04 5.99] -- intra 
   453-> THR    30 HA   - THR     30 HG2#  1.80  5.60 	 # NoRestrctn I [2.00 4.50] -- intra 
   462-> TYR    31 HN   - TYR     31 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
   463-> TYR    31 HN   - TYR     31 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   464-> TYR    31 HN   - TYR     31 HB1   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   465-> TYR    31 HN   - TYR     31 HD#   1.80  7.00 	 # NoRestrctn I [2.29 6.01] -- intra 
   474-> TYR    31 HB2  - TYR     31 HD#   1.80  7.00 	 # FixedDistn I [0.00 0.00] -- intra 
   475-> TYR    31 HB1  - TYR     31 HD#   1.80  7.00 	 # FixedDistn I [0.00 0.00] -- intra 
   509-> THR    32 HN   - THR     32 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
   510-> THR    32 HN   - THR     32 HB    1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   511-> THR    32 HN   - THR     32 HG2#  1.80  6.00 	 # NoRestrctn I [2.04 5.99] -- intra 
   513-> THR    32 HN   - LYS     33 HA    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
   516-> THR    32 HA   - LYS     33 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
   523-> LYS    33 HN   - LYS     33 HA    1.80  3.50 	 # NoRestrctn I [2.22 2.95] -- intra 
   524-> LYS    33 HN   - LYS     33 HB#   1.80  6.00 	 # NoRestrctn I [2.29 3.93] -- intra 
   533-> LYS    33 HG#  - LYS     33 HE#   1.80  7.00 	 # NoRestrctn I [2.52 3.73] -- intra 
   534-> VAL    34 HN   - VAL     34 HA    1.80  3.50 	 # NoRestrctn I [2.22 2.95] -- intra 
   539-> VAL    34 HA   - VAL     34 HG1#  1.80  6.00 	 # NoRestrctn I [2.23 4.90] -- intra 
   540-> VAL    34 HA   - VAL     34 HG2#  1.80  6.00 	 # NoRestrctn I [2.00 4.50] -- intra 
   567-> ASP    35 HN   - ASP     35 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
   568-> ASP    35 HN   - ASP     35 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   569-> ASP    35 HN   - ASP     35 HB1   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   578-> ASP    36 HN   - ASP     36 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
   579-> ASP    36 HA   - SER     37 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
   581-> SER    37 HN   - SER     37 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
   582-> SER    37 HN   - SER     37 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   583-> SER    37 HN   - SER     37 HB1   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   587-> SER    37 HA   - GLN     38 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
   589-> GLN    38 HN   - GLN     38 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
   590-> GLN    38 HN   - GLN     38 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   591-> GLN    38 HN   - GLN     38 HB1   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   596-> GLN    38 HA   - PRO     39 HD#   1.80  6.00 	 # NoRestrctn S [2.00 3.95] -- sequential
   612-> GLN    38 HG#  - GLN     38 HE21  1.80  6.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   653-> ALA    40 HN   - ALA     40 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
   654-> ALA    40 HN   - ALA     40 HB#   1.80  5.60 	 # NoRestrctn I [2.66 3.68] -- intra 
   656-> ALA    40 HA   - PHE     41 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
   665-> ALA    40 HB#  - PHE     41 HD#   1.80  8.00 	 # NoRestrctn S [2.00 5.99] -- sequential
   667-> PHE    41 HN   - PHE     41 HA    1.80  3.50 	 # NoRestrctn I [2.22 2.95] -- intra 
   668-> PHE    41 HN   - PHE     41 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   669-> PHE    41 HN   - PHE     41 HB1   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   670-> PHE    41 HN   - PHE     41 HD#   1.80  7.00 	 # NoRestrctn I [2.29 6.01] -- intra 
   674-> PHE    41 HA   - ILE     42 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
   676-> PHE    41 HB2  - PHE     41 HD#   1.80  7.00 	 # FixedDistn I [0.00 0.00] -- intra 
   677-> PHE    41 HB1  - PHE     41 HD#   1.80  7.00 	 # FixedDistn I [0.00 0.00] -- intra 
   686-> ILE    42 HN   - ILE     42 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
   690-> ILE    42 HN   - ILE     42 HG2#  1.80  6.00 	 # NoRestrctn I [2.04 4.91] -- intra 
   693-> ILE    42 HA   - ILE     42 HG12  1.80  5.00 	 # NoRestrctn I [2.06 4.60] -- intra 
   694-> ILE    42 HA   - ILE     42 HG11  1.80  5.00 	 # NoRestrctn I [2.06 4.60] -- intra 
   695-> ILE    42 HA   - ILE     42 HG2#  1.80  5.60 	 # NoRestrctn I [2.63 3.78] -- intra 
   696-> ILE    42 HA   - ILE     42 HD1#  1.80  6.00 	 # NoRestrctn I [2.11 5.99] -- intra 
   697-> ILE    42 HA   - ASN     43 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
   704-> ILE    42 HB   - ILE     42 HD1#  1.80  6.00 	 # NoRestrctn I [2.63 3.78] -- intra 
   712-> ILE    42 HG2# - ILE     42 HD1#  1.80  7.00 	 # NoRestrctn I [2.92 5.00] -- intra 
   738-> ASN    43 HN   - ASN     43 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
   745-> ASN    43 HA   - ASP     44 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
   751-> ASN    43 HB2  - ASN     43 HD21  1.80  5.00 	 # NoRestrctn I [2.10 3.57] -- intra 
   753-> ASN    43 HB1  - ASN     43 HD21  1.80  5.00 	 # NoRestrctn I [2.10 3.57] -- intra 
   758-> ASP    44 HN   - ASP     44 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
   763-> ASP    44 HA   - ILE     45 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
   769-> ILE    45 HN   - ILE     45 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
   773-> ILE    45 HN   - ILE     45 HG2#  1.80  6.00 	 # NoRestrctn I [2.04 4.91] -- intra 
   780-> ILE    45 HA   - ILE     45 HG12  1.80  5.00 	 # NoRestrctn I [2.06 4.60] -- intra 
   781-> ILE    45 HA   - ILE     45 HG11  1.80  5.00 	 # NoRestrctn I [2.06 4.60] -- intra 
   782-> ILE    45 HA   - ILE     45 HG2#  1.80  5.60 	 # NoRestrctn I [2.63 3.78] -- intra 
   783-> ILE    45 HA   - ILE     45 HD1#  1.80  6.00 	 # NoRestrctn I [2.11 5.99] -- intra 
   784-> ILE    45 HA   - LEU     46 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
   788-> ILE    45 HB   - ILE     45 HD1#  1.80  6.00 	 # NoRestrctn I [2.63 3.78] -- intra 
   801-> ILE    45 HG2# - ILE     45 HD1#  1.80  7.00 	 # NoRestrctn I [2.92 5.00] -- intra 
   817-> LEU    46 HN   - LEU     46 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
   818-> LEU    46 HN   - LEU     46 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   819-> LEU    46 HN   - LEU     46 HB1   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   825-> LEU    46 HA   - LEU     46 HG    1.80  5.00 	 # NoRestrctn I [2.06 4.26] -- intra 
   826-> LEU    46 HA   - LEU     46 HD1#  1.80  6.00 	 # NoRestrctn I [2.11 5.99] -- intra 
   827-> LEU    46 HA   - LEU     46 HD2#  1.80  6.00 	 # NoRestrctn I [2.11 5.99] -- intra 
   828-> LEU    46 HA   - LYS     47 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
   832-> LEU    46 HB2  - LEU     46 HD1#  1.80  6.00 	 # NoRestrctn I [2.00 4.90] -- intra 
   833-> LEU    46 HB2  - LEU     46 HD2#  1.80  6.00 	 # NoRestrctn I [2.00 4.90] -- intra 
   834-> LEU    46 HB1  - LEU     46 HD1#  1.80  6.00 	 # NoRestrctn I [2.00 4.90] -- intra 
   835-> LEU    46 HB1  - LEU     46 HD2#  1.80  6.00 	 # NoRestrctn I [2.00 4.90] -- intra 
   838-> LEU    46 HB#  - LYS     47 HD#   1.80  7.00 	 # NoRestrctn S [2.00 5.99] -- sequential
   849-> LYS    47 HN   - LYS     47 HA    1.80  3.50 	 # NoRestrctn I [2.22 2.95] -- intra 
   850-> LYS    47 HN   - LYS     47 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   851-> LYS    47 HN   - LYS     47 HB1   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   857-> LYS    47 HA   - LYS     47 HG2   1.80  5.00 	 # NoRestrctn I [2.06 4.60] -- intra 
   858-> LYS    47 HA   - LYS     47 HG1   1.80  5.00 	 # NoRestrctn I [2.06 4.60] -- intra 
   860-> LYS    47 HA   - VAL     48 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
   861-> LYS    47 HB2  - LYS     47 HD#   1.80  6.00 	 # NoRestrctn I [2.00 4.90] -- intra 
   862-> LYS    47 HB1  - LYS     47 HD#   1.80  6.00 	 # NoRestrctn I [2.00 4.90] -- intra 
   869-> VAL    48 HN   - VAL     48 HA    1.80  3.50 	 # NoRestrctn I [2.22 2.95] -- intra 
   874-> VAL    48 HA   - VAL     48 HG1#  1.80  6.00 	 # NoRestrctn I [2.23 4.90] -- intra 
   875-> VAL    48 HA   - VAL     48 HG2#  1.80  6.00 	 # NoRestrctn I [2.00 4.50] -- intra 
   904-> GLU    49 HN   - GLU     49 HA    1.80  3.50 	 # NoRestrctn I [2.22 2.95] -- intra 
   905-> GLU    49 HN   - GLU     49 HB#   1.80  4.50 	 # NoRestrctn I [2.29 3.93] -- intra 
   907-> GLU    49 HA   - GLU     49 HG#   1.80  6.00 	 # NoRestrctn I [2.23 4.01] -- intra 
   913-> GLY    50 HN   - GLY     50 HA2   1.80  5.00 	 # NoRestrctn I [2.00 2.99] -- intra 
   914-> GLY    50 HN   - GLY     50 HA1   1.80  5.00 	 # NoRestrctn I [2.00 2.99] -- intra 
   918-> GLY    50 HA2  - VAL     51 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
   919-> GLY    50 HA1  - VAL     51 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
   928-> VAL    51 HN   - VAL     51 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
   932-> VAL    51 HA   - VAL     51 HG1#  1.80  6.00 	 # NoRestrctn I [2.23 4.90] -- intra 
   933-> VAL    51 HA   - VAL     51 HG2#  1.80  6.00 	 # NoRestrctn I [2.00 4.50] -- intra 
   946-> LYS    52 HN   - LYS     52 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
   947-> LYS    52 HN   - LYS     52 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   948-> LYS    52 HN   - LYS     52 HB1   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   953-> LYS    52 HA   - SER     53 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
   966-> SER    53 HN   - SER     53 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
   967-> SER    53 HN   - SER     53 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   968-> SER    53 HN   - SER     53 HB1   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   979-> ILE    54 HN   - ILE     54 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
   980-> ILE    54 HN   - ILE     54 HB    1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
   982-> ILE    54 HN   - ILE     54 HG2#  1.80  6.00 	 # NoRestrctn I [2.04 4.91] -- intra 
   985-> ILE    54 HA   - ILE     54 HG2#  1.80  5.60 	 # NoRestrctn I [2.63 3.78] -- intra 
   988-> ILE    54 HB   - ILE     54 HD1#  1.80  6.00 	 # NoRestrctn I [2.63 3.78] -- intra 
  1004-> PHE    55 HN   - PHE     55 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
  1005-> PHE    55 HN   - PHE     55 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
  1006-> PHE    55 HN   - PHE     55 HB1   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
  1013-> PHE    55 HB2  - PHE     55 HD#   1.80  7.00 	 # FixedDistn I [0.00 0.00] -- intra 
  1014-> PHE    55 HB1  - PHE     55 HD#   1.80  7.00 	 # FixedDistn I [0.00 0.00] -- intra 
  1028-> HIS    56 HN   - HIS     56 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
  1029-> HIS    56 HN   - HIS     56 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
  1030-> HIS    56 HN   - HIS     56 HB1   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
  1048-> VAL    57 HN   - VAL     57 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
  1049-> VAL    57 HN   - VAL     57 HB    1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
  1056-> VAL    57 HA   - VAL     57 HG1#  1.80  6.00 	 # NoRestrctn I [2.23 4.90] -- intra 
  1057-> VAL    57 HA   - VAL     57 HG2#  1.80  6.00 	 # NoRestrctn I [2.00 4.50] -- intra 
  1071-> MET    58 HN   - MET     58 HA    1.80  3.50 	 # NoRestrctn I [2.22 2.95] -- intra 
  1072-> MET    58 HN   - MET     58 HB#   1.80  6.00 	 # NoRestrctn I [2.29 3.93] -- intra 
  1074-> MET    58 HA   - MET     58 HG#   1.80  6.00 	 # NoRestrctn I [2.23 4.01] -- intra 
  1075-> MET    58 HA   - ASP     59 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
  1082-> ASP    59 HN   - ASP     59 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
  1083-> ASP    59 HN   - ASP     59 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
  1084-> ASP    59 HN   - ASP     59 HB1   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
  1088-> ASP    59 HA   - PHE     60 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
  1090-> PHE    60 HN   - PHE     60 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
  1091-> PHE    60 HN   - PHE     60 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
  1092-> PHE    60 HN   - PHE     60 HB1   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
  1093-> PHE    60 HN   - PHE     60 HD#   1.80  7.00 	 # NoRestrctn I [2.29 6.01] -- intra 
  1097-> PHE    60 HB2  - PHE     60 HD#   1.80  7.00 	 # FixedDistn I [0.00 0.00] -- intra 
  1098-> PHE    60 HB1  - PHE     60 HD#   1.80  7.00 	 # FixedDistn I [0.00 0.00] -- intra 
  1108-> ILE    61 HN   - ILE     61 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
  1109-> ILE    61 HN   - ILE     61 HB    1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
  1112-> ILE    61 HN   - ILE     61 HG2#  1.80  6.00 	 # NoRestrctn I [2.04 4.91] -- intra 
  1115-> ILE    61 HA   - ILE     61 HG2#  1.80  5.60 	 # NoRestrctn I [2.63 3.78] -- intra 
  1117-> ILE    61 HB   - ILE     61 HD1#  1.80  6.00 	 # NoRestrctn I [2.63 3.78] -- intra 
  1127-> SER    62 HN   - SER     62 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
  1128-> SER    62 HN   - SER     62 HB#   1.80  4.50 	 # NoRestrctn I [2.29 3.93] -- intra 
  1133-> VAL    63 HN   - VAL     63 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
  1144-> ASP    64 HN   - ASP     64 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
  1145-> ASP    64 HN   - ASP     64 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
  1146-> ASP    64 HN   - ASP     64 HB1   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
  1152-> LYS    65 HN   - LYS     65 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
  1153-> LYS    65 HN   - LYS     65 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
  1154-> LYS    65 HN   - LYS     65 HB1   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
  1161-> LYS    65 HA   - LYS     65 HG2   1.80  5.00 	 # NoRestrctn I [2.06 4.60] -- intra 
  1162-> LYS    65 HA   - LYS     65 HG1   1.80  5.00 	 # NoRestrctn I [2.06 4.60] -- intra 
  1163-> LYS    65 HA   - GLU     66 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
  1195-> GLU    66 HN   - GLU     66 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
  1196-> GLU    66 HN   - GLU     66 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
  1197-> GLU    66 HN   - GLU     66 HB1   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
  1202-> GLU    66 HA   - GLU     66 HG2   1.80  5.00 	 # NoRestrctn I [2.06 4.60] -- intra 
  1203-> GLU    66 HA   - GLU     66 HG1   1.80  5.00 	 # NoRestrctn I [2.06 4.60] -- intra 
  1204-> GLU    66 HA   - ASN     67 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
  1215-> ASN    67 HN   - ASN     67 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
  1216-> ASN    67 HN   - ASN     67 HB#   1.80  6.00 	 # NoRestrctn I [2.29 3.93] -- intra 
  1218-> ASN    67 HA   - ASP     68 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
  1219-> ASN    67 HB#  - ASN     67 HD21  1.80  6.00 	 # NoRestrctn I [2.38 3.90] -- intra 
  1220-> ASN    67 HB#  - ASN     67 HD22  1.80  6.00 	 # NoRestrctn I [2.38 3.90] -- intra 
  1222-> ASP    68 HN   - ASP     68 HA    1.80  3.50 	 # NoRestrctn I [2.22 2.95] -- intra 
  1223-> ASP    68 HN   - ASP     68 HB#   1.80  4.50 	 # NoRestrctn I [2.29 3.93] -- intra 
  1226-> ALA    69 HN   - ALA     69 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
  1227-> ALA    69 HN   - ALA     69 HB#   1.80  5.60 	 # NoRestrctn I [2.66 3.68] -- intra 
  1228-> ALA    69 HA   - ASN     70 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
  1231-> ASN    70 HN   - ASN     70 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
  1232-> ASN    70 HN   - ASN     70 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
  1233-> ASN    70 HN   - ASN     70 HB1   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
  1236-> ASN    70 HB2  - ASN     70 HD21  1.80  5.00 	 # NoRestrctn I [2.10 3.57] -- intra 
  1237-> ASN    70 HB1  - ASN     70 HD21  1.80  5.00 	 # NoRestrctn I [2.10 3.57] -- intra 
  1245-> TRP    71 HN   - TRP     71 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
  1246-> TRP    71 HN   - TRP     71 HB#   1.80  6.00 	 # NoRestrctn I [2.29 3.93] -- intra 
  1270-> GLU    72 HN   - GLU     72 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
  1271-> GLU    72 HN   - GLU     72 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
  1272-> GLU    72 HN   - GLU     72 HB1   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
  1275-> GLU    72 HA   - GLU     72 HG#   1.80  6.00 	 # NoRestrctn I [2.23 4.01] -- intra 
  1276-> GLU    72 HA   - THR     73 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
  1283-> THR    73 HN   - THR     73 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
  1284-> THR    73 HN   - THR     73 HB    1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
  1285-> THR    73 HN   - THR     73 HG2#  1.80  6.00 	 # NoRestrctn I [2.04 5.99] -- intra 
  1287-> THR    73 HN   - VAL     74 HA    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
  1292-> THR    73 HA   - THR     73 HG2#  1.80  5.60 	 # NoRestrctn I [2.00 4.50] -- intra 
  1293-> THR    73 HA   - VAL     74 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
  1300-> VAL    74 HN   - VAL     74 HA    1.80  3.50 	 # NoRestrctn I [2.22 2.95] -- intra 
  1306-> VAL    74 HA   - VAL     74 HG1#  1.80  6.00 	 # NoRestrctn I [2.23 4.90] -- intra 
  1307-> VAL    74 HA   - VAL     74 HG2#  1.80  6.00 	 # NoRestrctn I [2.00 4.50] -- intra 
  1308-> VAL    74 HA   - LEU     75 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
  1321-> LEU    75 HN   - LEU     75 HA    1.80  3.50 	 # NoRestrctn I [2.22 2.95] -- intra 
  1322-> LEU    75 HN   - LEU     75 HB#   1.80  4.50 	 # NoRestrctn I [2.29 3.93] -- intra 
  1328-> LEU    75 HA   - LEU     75 HG    1.80  5.00 	 # NoRestrctn I [2.06 4.26] -- intra 
  1329-> LEU    75 HA   - LEU     75 HD1#  1.80  6.00 	 # NoRestrctn I [2.11 5.99] -- intra 
  1343-> PRO    76 HA   - LYS     77 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
  1352-> LYS    77 HN   - LYS     77 HA    1.80  3.50 	 # NoRestrctn I [2.22 2.95] -- intra 
  1353-> LYS    77 HN   - LYS     77 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
  1354-> LYS    77 HN   - LYS     77 HB1   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
  1361-> LYS    77 HA   - LYS     77 HG2   1.80  5.00 	 # NoRestrctn I [2.06 4.60] -- intra 
  1362-> LYS    77 HA   - LYS     77 HG1   1.80  5.00 	 # NoRestrctn I [2.06 4.60] -- intra 
  1365-> LYS    77 HA   - VAL     78 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
  1376-> VAL    78 HN   - VAL     78 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
  1381-> VAL    78 HA   - VAL     78 HG1#  1.80  6.00 	 # NoRestrctn I [2.23 4.90] -- intra 
  1382-> VAL    78 HA   - VAL     78 HG2#  1.80  6.00 	 # NoRestrctn I [2.00 4.50] -- intra 
  1383-> VAL    78 HA   - GLU     79 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
  1396-> GLU    79 HN   - GLU     79 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
  1397-> GLU    79 HN   - GLU     79 HB#   1.80  4.50 	 # NoRestrctn I [2.29 3.93] -- intra 
  1401-> GLU    79 HA   - GLU     79 HG2   1.80  5.00 	 # NoRestrctn I [2.06 4.60] -- intra 
  1402-> GLU    79 HA   - GLU     79 HG1   1.80  5.00 	 # NoRestrctn I [2.06 4.60] -- intra 
  1403-> GLU    79 HA   - ALA     80 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
  1411-> ALA    80 HN   - ALA     80 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
  1412-> ALA    80 HN   - ALA     80 HB#   1.80  5.60 	 # NoRestrctn I [2.66 3.68] -- intra 
  1414-> ALA    80 HA   - VAL     81 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
  1421-> VAL    81 HN   - VAL     81 HA    1.80  3.50 	 # NoRestrctn I [2.22 2.95] -- intra 
  1426-> VAL    81 HA   - VAL     81 HG1#  1.80  6.00 	 # NoRestrctn I [2.23 4.90] -- intra 
  1427-> VAL    81 HA   - VAL     81 HG2#  1.80  6.00 	 # NoRestrctn I [2.00 4.50] -- intra 
  1428-> VAL    81 HA   - PHE     82 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
  1437-> PHE    82 HN   - PHE     82 HA    1.80  3.50 	 # NoRestrctn I [2.22 2.95] -- intra 
  1438-> PHE    82 HN   - PHE     82 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
  1439-> PHE    82 HN   - PHE     82 HB1   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
  1440-> PHE    82 HN   - PHE     82 HD#   1.80  7.00 	 # NoRestrctn I [2.29 6.01] -- intra 
  1444-> PHE    82 HA   - GLU     83 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
  1445-> PHE    82 HB2  - PHE     82 HD#   1.80  7.00 	 # FixedDistn I [0.00 0.00] -- intra 
  1446-> PHE    82 HB1  - PHE     82 HD#   1.80  7.00 	 # FixedDistn I [0.00 0.00] -- intra 
  1450-> GLU    83 HN   - GLU     83 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
  1451-> GLU    83 HN   - GLU     83 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
  1452-> GLU    83 HN   - GLU     83 HB1   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
  1457-> GLU    83 HA   - GLU     83 HG#   1.80  6.00 	 # NoRestrctn I [2.23 4.01] -- intra 
  1463-> LEU    84 HN   - LEU     84 HA    1.80  3.50 	 # NoRestrctn I [2.22 2.95] -- intra 
  1464-> LEU    84 HN   - LEU     84 HB2   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
  1465-> LEU    84 HN   - LEU     84 HB1   1.80  5.00 	 # NoRestrctn I [2.00 4.30] -- intra 
  1469-> LEU    84 HA   - LEU     84 HG    1.80  5.00 	 # NoRestrctn I [2.06 4.26] -- intra 
  1470-> LEU    84 HA   - LEU     84 HD1#  1.80  6.00 	 # NoRestrctn I [2.11 5.99] -- intra 
  1471-> LEU    84 HA   - LEU     84 HD2#  1.80  6.00 	 # NoRestrctn I [2.11 5.99] -- intra 
  1473-> LEU    84 HB2  - LEU     84 HD1#  1.80  6.00 	 # NoRestrctn I [2.00 4.90] -- intra 
  1474-> LEU    84 HB2  - LEU     84 HD2#  1.80  6.00 	 # NoRestrctn I [2.00 4.90] -- intra 
  1475-> LEU    84 HB1  - LEU     84 HD1#  1.80  6.00 	 # NoRestrctn I [2.00 4.90] -- intra 
  1476-> LEU    84 HB1  - LEU     84 HD2#  1.80  6.00 	 # NoRestrctn I [2.00 4.90] -- intra 
  1480-> GLU    85 HN   - GLU     85 HA    1.80  3.50 	 # NoRestrctn I [2.22 2.95] -- intra 
  1481-> GLU    85 HN   - GLU     85 HB#   1.80  4.50 	 # NoRestrctn I [2.29 3.93] -- intra 
  1483-> GLU    85 HA   - GLU     85 HG#   1.80  6.00 	 # NoRestrctn I [2.23 4.01] -- intra 
  1484-> GLU    85 HA   - HIS     86 HN    1.80  5.00 	 # NoRestrctn S [2.00 3.99] -- sequential
  1487-> HIS    86 HN   - HIS     86 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
  1490-> HIS    87 HN   - HIS     87 HA    1.80  5.00 	 # NoRestrctn I [2.22 2.95] -- intra 
 ====== TOTAL ======:  353

table of distance constraints violations


  Residual Violations greater than 0.10 

   14-> LYS      2 HA   - ILE      3 HN   [ 1.80  2.90]  0.00  0.00  0.00  0.00  0.11  0.00  0.00  0.00  0.00  0.00 -   1 [ 0.11 ..  0.11]
  118-> ILE      6 HN   - ILE      6 HB   [ 1.80  3.50]  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.26  0.00  0.00 -   1 [ 0.26 ..  0.26]
  122-> ILE      6 HA   - SER      7 HN   [ 1.80  2.90]  0.00  0.00  0.00  0.00  0.00  0.54  0.00  0.00  0.00  0.00 -   1 [ 0.54 ..  0.54]
  151-> GLU      8 HN   - GLU      8 HB3  [ 1.80  3.50]  0.11  0.00  0.00  0.26  0.00  0.13  0.12  0.12  0.11  0.11 -   7 [ 0.11 ..  0.26]
  154-> GLU      8 HA   - THR      9 HN   [ 1.80  2.90]  0.00  0.48  0.13  0.00  0.19  0.00  0.00  0.00  0.27  0.00 -   4 [ 0.13 ..  0.48]
  155-> GLU      8 HB2  - THR      9 HN   [ 1.80  3.50]  0.00  0.40  0.80  0.00  0.78  0.04  0.02  0.48  0.00  0.03 -   7 [ 0.02 ..  0.80]
  156-> GLU      8 HB3  - THR      9 HN   [ 1.80  3.50]  0.00  0.00  0.16  0.10  0.10  0.00  0.00  0.00  0.63  0.00 -   4 [ 0.10 ..  0.63]
  160-> THR      9 HN   - PRO     10 HA   [ 1.80  5.00]  0.00  0.12  0.00  0.00  0.10  0.10  0.11  0.00  0.00  0.19 -   5 [ 0.10 ..  0.19]
  161-> THR      9 HN   - PRO     10 HD2  [ 1.80  5.00]  0.00  0.03  0.00  0.00  0.22  0.00  0.00  0.14  0.00  0.12 -   4 [ 0.03 ..  0.22]
  163-> THR      9 HB   - ASN     11 HN   [ 1.80  5.00]  0.00  0.00  0.00  0.12  0.00  0.00  0.00  0.00  0.00  0.00 -   1 [ 0.12 ..  0.12]
  177-> ASN     11 HN   - ASN     11 HB2  [ 1.80  3.50]  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.48  0.26 -   2 [ 0.26 ..  0.48]
  178-> ASN     11 HN   - ASN     11 HB3  [ 1.80  3.50]  0.20  0.15  0.00  0.08  0.06  0.08  0.00  0.06  0.00  0.00 -   6 [ 0.06 ..  0.20]
  184-> HIS     12 HD2  - TRP     71 HE1  [ 1.80  5.00]  0.00  0.00  0.00  0.12  0.00  0.00  0.00  0.00  0.00  0.00 -   1 [ 0.12 ..  0.12]
  188-> ASN     13 HN   - THR     14 HN   [ 1.80  3.50]  0.18  0.00  0.16  0.00  0.00  0.00  0.00  0.00  0.00  0.00 -   2 [ 0.16 ..  0.18]
  197-> ASN     13 HB2  - LYS     65 HN   [ 1.80  5.00]  0.33  0.00  0.19  0.40  0.11  0.03  0.00  0.07  0.11  0.03 -   9 [ 0.00 ..  0.40]
  214-> THR     14 HB   - ASP     64 HB3  [ 1.80  3.50]  0.33  0.43  0.00  0.26  0.49  0.26  0.48  0.41  0.00  0.15 -   8 [ 0.15 ..  0.49]
  240-> MET     15 HE*  - VAL     63 HB   [ 1.80  6.00]  0.09  0.12  0.14  0.08  0.08  0.00  0.03  0.00  0.00  0.00 -   6 [ 0.03 ..  0.14]
  242-> MET     15 HE*  - TRP     71 HD1  [ 1.80  6.00]  0.00  0.00  0.00  0.00  0.00  0.14  0.00  0.00  0.13  0.00 -   2 [ 0.13 ..  0.14]
  295-> ILE     17 HG12 - ILE     61 HB   [ 1.80  5.00]  0.09  0.10  0.08  0.05  0.05  0.00  0.00  0.09  0.13  0.06 -   8 [ 0.05 ..  0.13]
  355-> SER     20 HN   - GLU     21 HA   [ 1.80  5.00]  0.00  0.00  0.05  0.08  0.21  0.04  0.00  0.15  0.01  0.05 -   7 [ 0.01 ..  0.21]
  406-> MET     26 HN   - ASP     59 HB*  [ 1.80  6.00]  0.00  0.00  0.00  0.05  0.12  0.00  0.00  0.00  0.00  0.00 -   2 [ 0.05 ..  0.12]
  446-> ASP     29 HB2  - HIS     56 HN   [ 1.80  5.00]  0.11  0.07  0.00  0.12  0.00  0.01  0.07  0.00  0.00  0.12 -   6 [ 0.01 ..  0.12]
  530-> LYS     33 HA   - VAL     34 HN   [ 1.80  2.90]  0.07  0.00  0.00  0.00  0.00  0.00  0.38  0.00  0.19  0.41 -   4 [ 0.07 ..  0.41]
  535-> VAL     34 HN   - VAL     34 HB   [ 1.80  3.50]  0.07  0.00  0.00  0.08  0.50  0.00  0.00  0.07  0.05  0.09 -   6 [ 0.05 ..  0.50]
  557-> VAL     34 HG2* - LEU     46 HN   [ 1.80  6.00]  0.00  0.00  0.00  0.00  0.21  0.00  0.04  0.00  0.00  0.00 -   2 [ 0.04 ..  0.21]
  575-> ASP     35 HB*  - ASP     36 HN   [ 1.80  6.00]  0.00  0.00  0.00  0.12  0.00  0.07  0.00  0.11  0.00  0.00 -   3 [ 0.07 ..  0.12]
  594-> GLN     38 HN   - PRO     39 HD2  [ 1.80  5.00]  0.14  0.11  0.17  0.20  0.15  0.14  0.16  0.14  0.12  0.09 -  10 [ 0.09 ..  0.20]
  598-> GLN     38 HB2  - GLN     38 HE22 [ 1.80  5.00]  0.21  0.42  0.00  0.00  0.19  0.00  0.00  0.19  0.20  0.20 -   6 [ 0.19 ..  0.42]
  743-> ASN     43 HA   - ASN     43 HD21 [ 1.80  5.00]  0.04  0.00  0.00  0.10  0.08  0.09  0.08  0.09  0.05  0.09 -   8 [ 0.04 ..  0.10]
  949-> LYS     52 HN   - SER     53 HN   [ 1.80  3.50]  0.42  0.00  0.00  0.00  0.39  0.00  0.00  0.41  0.00  0.00 -   3 [ 0.39 ..  0.42]
  950-> LYS     52 HN   - ASP     64 HB*  [ 1.80  6.00]  0.73  0.00  0.00  0.00  0.78  0.00  0.00  0.73  0.00  0.00 -   3 [ 0.73 ..  0.78]
 1042-> HIS     56 HD2  - VAL     57 HA   [ 1.80  5.00]  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.95 -   1 [ 0.95 ..  0.95]
 1043-> HIS     56 HD2  - PHE     60 HN   [ 1.80  5.00]  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.12 -   1 [ 0.12 ..  0.12]
 1060-> VAL     57 HB   - PHE     60 HZ   [ 1.80  5.00]  0.12  0.16  0.13  0.16  0.14  0.08  0.07  0.12  0.09  0.11 -  10 [ 0.07 ..  0.16]
 1076-> MET     58 HB*  - ASP     59 HN   [ 1.80  4.50]  0.09  0.11  0.08  0.14  0.16  0.06  0.04  0.12  0.13  0.13 -  10 [ 0.04 ..  0.16]
 1080-> MET     58 HG*  - ASP     59 HB2  [ 1.80  6.00]  0.00  0.00  0.00  0.80  0.79  0.00  0.00  0.80  0.75  0.68 -   5 [ 0.68 ..  0.80]
 1180-> LYS     65 HG3  - TRP     71 HE1  [ 1.80  5.00]  0.00  0.01  0.00  0.00  0.00  0.09  0.00  0.00  0.13  0.02 -   4 [ 0.01 ..  0.13]
 1206-> GLU     66 HB*  - ASN     67 HN   [ 1.80  6.00]  0.00  0.00  0.00  0.00  0.00  0.00  0.10  0.00  0.12  0.00 -   2 [ 0.10 ..  0.12]
 1441-> PHE     82 HN   - PHE     82 HZ   [ 1.80  5.00]  0.38  0.79  1.09  0.51  0.97  0.17  0.95  1.06  0.47  0.81 -  10 [ 0.17 ..  1.09]
 1485-> GLU     85 HB*  - HIS     86 HN   [ 1.80  6.00]  0.00  0.12  0.00  0.12  0.00  0.00  0.00  0.00  0.00  0.00 -   2 [ 0.12 ..  0.12]
 1508-> ALA     40 O    - ASN     43 HN   [ 1.50  2.30]  0.05  0.08  0.12  0.05  0.05  0.06  0.08  0.05  0.07  0.09 -  10 [ 0.05 ..  0.12]
 1530-> PHE     60 O    - VAL     57 HN   [ 1.50  2.30]  0.00  0.00  0.13  0.09  0.08  0.00  0.07  0.07  0.09  0.06 -   8 [ 0.00 ..  0.13]
   -------------------------------------------  
       Number of Violations greater than 0.10              12    12    11    15    19     7     7    15    15    14
   -------------------------------------------  

        ----  Summary Of Residual Distance Constraint Violations ---- 
                      Mod  1 Mod  2 Mod  3 Mod  4 Mod  5 Mod  6 Mod  7 Mod  8 Mod  9 Mod 10       Averages   
                      ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~     ~~~~~~~~~~~  
      0.1 - 0.2  ang:      6      7      9      9      9      5      4      8      9      9         7.50
      0.2 - 0.5  ang:      5      4      0      4      5      1      2      4      4      2         3.10
        > 0.5    ang:      1      1      2      2      5      1      1      3      2      3         2.10
        Total       :     43     34     38     43     53     39     42     38     41     42        41.30
 Minimum Violation  :  0.000  0.000  0.000  0.000  0.000  0.000  0.000  0.000  0.000  0.000        0.000
 Maximum Violation  :  0.731  0.792  1.087  0.798  0.968  0.536  0.948  1.061  0.753  0.955        1.087
    Max  Intra Viol :  0.379  0.792  1.087  0.511  0.968  0.169  0.948  1.061  0.484  0.812        1.087
    Max  Seque Viol :  0.421  0.475  0.798  0.798  0.789  0.536  0.375  0.798  0.753  0.955        0.955
    Max Medium Viol :  0.125  0.160  0.128  0.157  0.142  0.083  0.078  0.117  0.094  0.124        0.160
    Max   Long Viol :  0.731  0.429  0.187  0.401  0.777  0.262  0.484  0.726  0.130  0.151        0.777
 Average Violation  :  0.003  0.003  0.003  0.003  0.005  0.002  0.003  0.004  0.003  0.004      0.00327
    Avge Intra Viol :  0.002  0.003  0.002  0.002  0.004  0.001  0.003  0.004  0.003  0.004      0.00287
    Avge Seque Viol :  0.001  0.001  0.002  0.001  0.001  0.001  0.001  0.001  0.001  0.001      0.00115
    Avge Mediu Viol :  0.005  0.007  0.008  0.007  0.015  0.005  0.005  0.011  0.011  0.012      0.00857
    Avge  Long Viol :  0.004  0.002  0.002  0.003  0.005  0.002  0.002  0.004  0.002  0.001      0.00268
 RMS     Violation  :  0.029  0.032  0.037  0.031  0.050  0.019  0.031  0.045  0.034  0.041      0.03570
   RMS   Intra      :  0.023  0.042  0.050  0.027  0.051  0.011  0.044  0.052  0.033  0.041      0.03957
   RMS   Sequential :  0.009  0.009  0.012  0.012  0.011  0.008  0.008  0.009  0.009  0.011      0.00981
   RMS Medium range :  0.033  0.044  0.056  0.056  0.082  0.037  0.030  0.069  0.069  0.083      0.05898
   RMS  Long range  :  0.042  0.022  0.014  0.025  0.046  0.016  0.024  0.040  0.013  0.011      0.02820


 Final --global-- Summary for 10 models, 1544 NOEs/model, 15440 NOEs total
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 
     Summ of viol :     50.470
    Summ sq. viol :     19.674
     Maximum viol :      1.087
     Average viol :    0.00327
        RMSD viol :    0.03570
   Std. Dev. viol :    0.03555
      RMS   Intra :    0.03957 
      RMS   Seque :    0.00981 
      RMS   Medi  :    0.05898 
      RMS   Long  :    0.02820

table of dihedral angle constraints violations

    5-> [SER  A   7] PHI   -160.0   65.0    0.0    0.0    0.0    0.0   10.9    0.0    0.0    0.0    0.0    0.0 -   1 [   0.0 ..   10.9] 
    7-> [ASN  A  11] PHI   -160.0  -80.0    0.0    0.0    0.0    0.0    1.8    0.0    0.0    0.0    0.0    0.0 -   1 [   0.0 ..    1.8] 
   35-> [VAL  A  34] PHI    -80.0 -160.0    0.0    0.0    0.0    0.0    0.0    0.0   17.4    0.0    0.0    0.0 -   1 [   0.0 ..   17.4] 
   37-> [ALA  A  40] PHI    -60.0  180.0    0.0    0.0    0.0    0.3    0.0    0.0    0.0    1.3    0.0    0.0 -   2 [   0.0 ..    1.3] 
   73-> [ASN  A  70] PHI   -155.0  -85.0    8.0    0.0    0.0    0.0    9.7    0.0    7.9    0.0    0.0    0.0 -   3 [   0.0 ..    9.7] 
   99-> [LYS  A   2] PSI     45.2  -23.5    0.0    0.0    0.0    0.0   18.8    0.0    0.0    0.0    0.0    9.6 -   2 [   0.0 ..   18.8] 
  103-> [ILE  A   6] PSI     73.1  -61.5    0.0    0.0    0.0    0.0    0.0    7.5    0.0    0.0    0.0    0.0 -   1 [   0.0 ..    7.5] 
  115-> [SER  A  22] PSI     69.4  -35.8    0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0   50.7    0.0 -   1 [   0.0 ..   50.7] 
  130-> [LEU  A  46] PSI    -64.3  -37.8    0.1    2.6    0.0    0.0    2.0    0.0    1.6    1.1    0.4    0.0 -   6 [   0.0 ..    2.6] 
  134-> [VAL  A  51] PSI     76.6  -28.4    0.0    0.0    0.0    0.0    0.0    0.0    0.0    2.8    0.0    0.0 -   1 [   0.0 ..    2.8] 

    ----  ACOSummary Of Residual ACO Constraint Violations ---- 

                      Mod  1 Mod  2 Mod  3 Mod  4 Mod  5 Mod  6 Mod  7 Mod  8 Mod  9 Mod 10        Averages  
                      ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~      ~~~~~~~~~~~ 
 1 - 10.  degrees   :      1      1      0      0      3      1      2      3      0      1          1.20
   > 10.  degrees   :      0      0      0      0      2      0      1      0      1      0          0.40
        Total       :      2      1      0      2      5      1      4      5      2      1          2.30
 Minimum Violation  :    0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0          0.00
 Maximum Violation  :    8.0    2.6    0.0    0.5   18.8    7.5   17.4    2.8   50.7    9.6         50.68
     Max   PHI Viol :    8.0    0.0    0.0    0.5   10.9    0.0   17.4    1.3    0.0    0.0         17.44
     Max   PSI Viol :    0.1    2.6    0.0    0.0   18.8    7.5    1.6    2.8   50.7    9.6         50.68
 Average Violation  :    0.0    0.0    0.0    0.0    0.2    0.0    0.2    0.0    0.3    0.1         0.087
     Avge  PHI Viol :  0.272  0.000  0.000  0.087  0.456  0.000  0.485  0.140  0.000  0.000         0.233
     Avge  PSI Viol :  0.035  0.191  0.000  0.000  0.542  0.326  0.149  0.235  0.848  0.368         0.370
 RMS     Violation  :  0.596  0.193  0.000  0.044  1.793  0.563  1.435  0.251  3.788  0.719         1.446
      RMS  PHI Viol :  0.768  0.000  0.000  0.056  1.418  0.000  1.841  0.138  0.000  0.000         0.775
      RMS  PSI Viol :  0.010  0.306  0.000  0.000  2.247  0.895  0.187  0.359  6.015  1.141         2.088


 Final --global-- Summary for 10 models, 179 ACOs/model, 1790 ACOs total
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 
      Summ. Viol. :     155.95
  Summ. Sq. Viol. :    3743.75
      Max.  Viol. :     50.680
      Avg.  Viol. :    0.08712
      RMS   Viol. :    1.44620
  Std. Dev. Viol. :    1.44357

JPEG image for inter-residue distance constraints per residue plot

S(phi)|S(psi) V/S Residue number

Text output from PDBStat of phi psi order


#     CHAIN                                                              .GT.  SUM.GT.
#  RES  ID DIH  S(phi)  S(psi)  S(chi1) S(chi2) S(chi3) S(chi4) S(chi5)  0.90     1.6 
#  ----------------------------------------------------------------------------------- 
   MET  A   1           0.917   0.870   0.731   0.357                                
   LYS  A   2   0.949   0.734   0.275   0.727   0.998   0.745                        
   ILE  A   3   0.671   0.987   0.999   0.839                                        
   ILE  A   4   0.996   0.998   0.999   0.840                               4        4 
   SER  A   5   0.996   0.993   1.000                                       5        5 
   ILE  A   6   0.985   0.737   0.704   0.471                                        
   SER  A   7   0.354   0.833   0.656                                                
   GLU  A   8   0.817   0.196   0.655   0.999   0.960                                
   THR  A   9   0.952   0.471   0.447                                                
   PRO  A  10   0.988   0.995   0.900   0.819                              10       10 
   ASN  A  11   0.938   0.472   0.413   0.902                                        
   HIS  A  12   0.382   0.146   0.449   0.534                                        
   ASN  A  13   0.107   0.940   0.846   0.485                                        
   THR  A  14   0.985   0.998   0.998                                      14       14 
   MET  A  15   0.988   0.994   0.680   0.747   0.382                      15       15 
   LYS  A  16   0.998   0.979   0.750   0.993   0.764   0.866              16       16 
   ILE  A  17   0.989   0.997   1.000   1.000                              17       17 
   THR  A  18   0.996   0.999   1.000                                      18       18 
   LEU  A  19   0.997   0.758   1.000   1.000                                        
   SER  A  20   0.808   0.988   0.990                                               20 
   GLU  A  21   0.436   0.822   0.579   0.426   0.875                                
   SER  A  22   0.868   0.682   0.368                                                
   ARG  A  23   0.330   0.201   0.420   0.999   0.868   0.998   1.000                
   GLU  A  24   0.814   0.370   0.748   0.854   0.962                                
   GLY  A  25   0.675   0.064                                                        
   MET  A  26   0.612   0.307   0.996   0.512   0.283                                
   THR  A  27   0.172   0.910   0.709                                                
   SER  A  28   0.957   0.907   0.567                                      28       28 
   ASP  A  29   0.968   0.986   0.749   0.878                              29       29 
   THR  A  30   0.992   1.000   1.000                                      30       30 
   TYR  A  31   1.000   0.995   1.000   0.399                              31       31 
   THR  A  32   0.996   0.942   1.000                                      32       32 
   LYS  A  33   0.801   0.674   0.459   0.999   0.999   0.863                        
   VAL  A  34   0.760   0.811   0.845                                                
   ASP  A  35   0.420   0.342   0.557   0.926                                        
   ASP  A  36   0.506   0.487   0.728   0.951                                        
   SER  A  37   0.175   0.770   0.279                                                
   GLN  A  38   0.966   0.982   0.840   0.739   0.682                      38       38 
   PRO  A  39   1.000   0.998   1.000   1.000                              39       39 
   ALA  A  40   0.999   0.998                                              40       40 
   PHE  A  41   0.998   0.995   0.997   0.680                              41       41 
   ILE  A  42   0.998   0.999   0.999   1.000                              42       42 
   ASN  A  43   1.000   0.998   0.993   0.754                              43       43 
   ASP  A  44   1.000   0.999   1.000   1.000                              44       44 
   ILE  A  45   0.999   0.999   1.000   0.841                              45       45 
   LEU  A  46   0.999   1.000   1.000   0.999                              46       46 
   LYS  A  47   1.000   0.999   1.000   1.000   1.000   1.000              47       47 
   VAL  A  48   0.997   0.999   0.999                                      48       48 
   GLU  A  49   0.999   0.999   1.000   1.000   1.000                      49       49 
   GLY  A  50   0.999   0.995                                              50       50 
   VAL  A  51   0.990   0.435   0.998                                                
   LYS  A  52   0.431   0.982   1.000   0.999   1.000   0.996                        
   SER  A  53   0.994   0.985   0.580                                      53       53 
   ILE  A  54   0.999   0.996   1.000   0.999                              54       54 
   PHE  A  55   0.995   0.998   0.999   0.982                              55       55 
   HIS  A  56   0.993   0.990   0.998   0.918                              56       56 
   VAL  A  57   0.989   0.993   0.995                                      57       57 
   MET  A  58   0.992   0.969   0.611   0.709   0.222                      58       58 
   ASP  A  59   0.964   0.998   1.000   0.997                              59       59 
   PHE  A  60   1.000   0.998   1.000   1.000                              60       60 
   ILE  A  61   0.995   0.999   1.000   1.000                              61       61 
   SER  A  62   0.999   0.998   1.000                                      62       62 
   VAL  A  63   0.997   0.996   1.000                                      63       63 
   ASP  A  64   0.989   0.983   0.700   0.766                              64       64 
   LYS  A  65   0.971   0.995   0.996   0.894   0.999   0.462              65       65 
   GLU  A  66   0.994   0.962   0.999   0.673   0.955                      66       66 
   ASN  A  67   0.993   0.997   1.000   0.999                              67       67 
   ASP  A  68   0.880   1.000   0.879   0.934                                       68 
   ALA  A  69   0.589   0.854                                                        
   ASN  A  70   0.947   0.926   0.673   0.762                              70       70 
   TRP  A  71   0.997   0.996   0.995   0.993                              71       71 
   GLU  A  72   0.999   0.999   0.618   1.000   1.000                      72       72 
   THR  A  73   0.999   1.000   1.000                                      73       73 
   VAL  A  74   1.000   1.000   1.000                                      74       74 
   LEU  A  75   1.000   1.000   0.637   0.644                              75       75 
   PRO  A  76   0.999   1.000   1.000   1.000                              76       76 
   LYS  A  77   0.999   1.000   1.000   0.611   0.992   1.000              77       77 
   VAL  A  78   0.999   0.998   1.000                                      78       78 
   GLU  A  79   0.999   0.998   0.600   0.999   1.000                      79       79 
   ALA  A  80   0.999   1.000                                              80       80 
   VAL  A  81   0.997   0.999   1.000                                      81       81 
   PHE  A  82   0.989   0.888   0.978   0.182                                       82 
   GLU  A  83   0.887   0.466   0.595   0.383   0.890                                
   LEU  A  84   0.392   0.618   0.997   1.000                                        
   GLU  A  85   0.440   0.605   0.577   1.000   0.962                                
   HIS  A  86   0.989   0.389   0.758   0.287                                        
   HIS  A  87   0.661   0.206   0.081   0.379                                        
   HIS  A  88   0.689   0.622   0.572   0.876                                        
   HIS  A  89   0.946   0.254   0.277   0.321                                        
   HIS  A  90   0.661   0.271   0.228   0.624                                        
   HIS  A  91   0.240           0.641   0.496

JPEG image of S(phi)~Residue_number Plot

JPEG image of S(psi)~Residue_number Plot

Table of Backbone and Heavy Atom RMSD

Text report of backbone and heavy atom RMSD for ordered regions

 > 
 > Kabsch RMSD data for family `ZR18_R3Cons_em_bcr3.pdb' 
 > 
 > Kabsch RMSD of backbone atoms in res. A[4..5],A[14..18],A[28..32],A[38..50],A[53..67],A[70..81],for model  1 is: 0.513
 > Kabsch RMSD of backbone atoms in res. A[4..5],A[14..18],A[28..32],A[38..50],A[53..67],A[70..81],for model  2 is: 0.536
 > Kabsch RMSD of backbone atoms in res. A[4..5],A[14..18],A[28..32],A[38..50],A[53..67],A[70..81],for model  3 is: 0.648
 > Kabsch RMSD of backbone atoms in res. A[4..5],A[14..18],A[28..32],A[38..50],A[53..67],A[70..81],for model  4 is: 0.481
 > Kabsch RMSD of backbone atoms in res. A[4..5],A[14..18],A[28..32],A[38..50],A[53..67],A[70..81],for model  5 is: 0.573
 > Kabsch RMSD of backbone atoms in res. A[4..5],A[14..18],A[28..32],A[38..50],A[53..67],A[70..81],for model  6 is: 0.689
 > Kabsch RMSD of backbone atoms in res. A[4..5],A[14..18],A[28..32],A[38..50],A[53..67],A[70..81],for model  7 is: 0.709
 > Kabsch RMSD of backbone atoms in res. A[4..5],A[14..18],A[28..32],A[38..50],A[53..67],A[70..81],for model  8 is: 0.452 (*)
 > Kabsch RMSD of backbone atoms in res. A[4..5],A[14..18],A[28..32],A[38..50],A[53..67],A[70..81],for model  9 is: 0.541
 > Kabsch RMSD of backbone atoms in res. A[4..5],A[14..18],A[28..32],A[38..50],A[53..67],A[70..81],for model 10 is: 0.458
 >
 > Kabsch RMSD statistics for 10 structures: 
 > Mean RMSD using as refer. str. `average' for res.[4..5],[14..18],[28..32],[38..50],[53..67],[70..81], is: 0.560 
 > Range of RMSD values to reference struct. is 0.452 to 0.709 


 > Kabsch RMSD of heavy atoms in res. A[4..5],A[14..18],A[28..32],A[38..50],A[53..67],A[70..81],for model  1 is: 0.760
 > Kabsch RMSD of heavy atoms in res. A[4..5],A[14..18],A[28..32],A[38..50],A[53..67],A[70..81],for model  2 is: 0.715
 > Kabsch RMSD of heavy atoms in res. A[4..5],A[14..18],A[28..32],A[38..50],A[53..67],A[70..81],for model  3 is: 0.867
 > Kabsch RMSD of heavy atoms in res. A[4..5],A[14..18],A[28..32],A[38..50],A[53..67],A[70..81],for model  4 is: 0.656 (*)
 > Kabsch RMSD of heavy atoms in res. A[4..5],A[14..18],A[28..32],A[38..50],A[53..67],A[70..81],for model  5 is: 0.795
 > Kabsch RMSD of heavy atoms in res. A[4..5],A[14..18],A[28..32],A[38..50],A[53..67],A[70..81],for model  6 is: 0.894
 > Kabsch RMSD of heavy atoms in res. A[4..5],A[14..18],A[28..32],A[38..50],A[53..67],A[70..81],for model  7 is: 1.002
 > Kabsch RMSD of heavy atoms in res. A[4..5],A[14..18],A[28..32],A[38..50],A[53..67],A[70..81],for model  8 is: 0.689
 > Kabsch RMSD of heavy atoms in res. A[4..5],A[14..18],A[28..32],A[38..50],A[53..67],A[70..81],for model  9 is: 0.806
 > Kabsch RMSD of heavy atoms in res. A[4..5],A[14..18],A[28..32],A[38..50],A[53..67],A[70..81],for model 10 is: 0.737
 >
 > Kabsch RMSD statistics for 10 structures: 
 > Mean RMSD using as refer. str. `average' for res.[4..5],[14..18],[28..32],[38..50],[53..67],[70..81], is: 0.792 
 > Range of RMSD values to reference struct. is 0.656 to 1.002

Text report of backbone RMSD for entire protein

 > Kabsch RMSD of backb atoms in res. *[1..91],for model  1 is: 2.493
 > Kabsch RMSD of backb atoms in res. *[1..91],for model  2 is: 2.165
 > Kabsch RMSD of backb atoms in res. *[1..91],for model  3 is: 2.061
 > Kabsch RMSD of backb atoms in res. *[1..91],for model  4 is: 2.909
 > Kabsch RMSD of backb atoms in res. *[1..91],for model  5 is: 2.855
 > Kabsch RMSD of backb atoms in res. *[1..91],for model  6 is: 3.595
 > Kabsch RMSD of backb atoms in res. *[1..91],for model  7 is: 3.022
 > Kabsch RMSD of backb atoms in res. *[1..91],for model  8 is: 2.285
 > Kabsch RMSD of backb atoms in res. *[1..91],for model  9 is: 1.979 (*)
 > Kabsch RMSD of backb atoms in res. *[1..91],for model 10 is: 3.666
 >
 > Kabsch RMSD statistics for 10 structures: 
 > Mean RMSD using as refer. str. `average' for res.[1..91], is: 2.703 
 > Range of RMSD values to reference struct. is 1.979 to 3.666

Text report of heavy atom RMSD for entire protein

 > Kabsch RMSD of heavy atoms in res. *[1..91],for model  1 is: 3.286
 > Kabsch RMSD of heavy atoms in res. *[1..91],for model  2 is: 2.882
 > Kabsch RMSD of heavy atoms in res. *[1..91],for model  3 is: 2.814
 > Kabsch RMSD of heavy atoms in res. *[1..91],for model  4 is: 3.411
 > Kabsch RMSD of heavy atoms in res. *[1..91],for model  5 is: 3.582
 > Kabsch RMSD of heavy atoms in res. *[1..91],for model  6 is: 4.253
 > Kabsch RMSD of heavy atoms in res. *[1..91],for model  7 is: 3.671
 > Kabsch RMSD of heavy atoms in res. *[1..91],for model  8 is: 2.955
 > Kabsch RMSD of heavy atoms in res. *[1..91],for model  9 is: 2.657 (*)
 > Kabsch RMSD of heavy atoms in res. *[1..91],for model 10 is: 4.352
 >
 > Kabsch RMSD statistics for 10 structures: 
 > Mean RMSD using as refer. str. `average' for res.[1..91], is: 3.386 
 > Range of RMSD values to reference struct. is 2.657 to 4.352

Summary of heavy atom and backbone RMSDs over the whole protein and ordered residues

RMSD Values
	all residues	ordered residues	selected residues
All backbone atoms	2.7	0.6	0.6
All heavy atoms	3.4	0.8	0.8

Contact Map (constraints list and 3D Coordinates)

JPEG image of Contact Map for Constraints

ZR18_R3Cons_em_bcr3.upl.jpg

JPEG image of Contact Map for Coordinates

ZR18_R3Cons_em_bcr3.pdb.jpg

Output from PROCHECK

Ramachandran Plot for all models

Text summary of Ramachandran Plot


 +----------<<<  P  R  O  C  H  E  C  K     S  U  M  M  A  R  Y  >>>----------+
 |                                                                            |
 | ZR18_R3Cons_em_bcr3_010.rin   0.0                             510 residues |
 |                                                                            |
*| Ramachandran plot:   90.8% core    7.1% allow    1.2% gener    0.8% disall |
 |                                                                            |
+| All Ramachandrans:    6 labelled residues (out of 510)                     |
+| Chi1-chi2 plots:      1 labelled residues (out of 320)                     |

JPEG image for all model Ramachandran Plot

Residue Properties for all models

JPEG for all model Residue Properties

Model Secondary Structures from Procheck

JPEG for Model Secondary Structures - page $num_n

Ramachandran Plots for each residue

JPEG for residue Ramachandran Plots - page $num_n

Ramachandran analysis for each residue from Molprobity

Chi1-Chi2 Plots for each residue

JPEG for residue Chi1-Chi2 Plots - page $num_n

Procheck G-factors for phi-psi for each residue

JPEG image for residue phi-psi G-factors

Table of Procheck G-factors for phi-psi for ordered residues

#phipsi_gfactor
#Residue\Model	average
14	-0.27
15	-0.43
16	-0.34
17	-0.25
18	-0.02
28	-0.96
29	-1.06
30	0.46
31	-0.66
32	-1.26
38	-0.92
39	0.32
40	0.54
41	0.77
42	0.16
43	1.21
44	1.01
45	0.90
46	0.92
47	0.09
48	-0.95
49	-0.68
50	-1.08
53	-0.15
54	0.29
55	-0.21
56	-0.44
57	-0.50
58	-2.67
59	-1.25
60	0.06
61	0.37
62	-1.06
63	0.20
64	-0.61
66	-1.98
67	0.95
70	-1.07
71	0.42
72	0.71
73	-0.48
74	0.53
75	0.96
76	0.04
77	0.73
78	0.64
79	0.80
80	0.81
81	0.87
82	-1.17
#Reported_Model_Average	-0.114
#Overall_Average_Reported	-0.114

Procheck G-factors for all dihedral angles for each residue

JPEG image for residue all dihedral G-factors

Table of Procheck G-factors for all dihedrals for ordered residues

#alldih_gfactor
#Residue\Model	average
14	-0.55
15	0.17
16	0.21
17	0.31
18	0.36
28	-0.49
29	-0.69
30	0.68
31	-0.16
32	-0.43
38	-0.95
39	0.32
40	0.54
41	0.27
42	0.07
43	0.73
44	1.07
45	0.86
46	0.84
47	0.70
48	-0.07
49	0.06
50	-1.08
53	0.05
54	0.56
55	-0.10
56	-0.91
57	-0.79
58	-1.01
59	-0.57
60	0.01
61	0.63
62	-0.50
63	0.44
64	-0.56
66	-0.52
67	1.04
70	-0.22
71	-0.16
72	0.89
73	0.13
74	0.63
75	0.66
76	0.04
77	0.49
78	0.68
79	0.87
80	0.81
81	0.73
82	-0.66
#Reported_Model_Average	0.109
#Overall_Average_Reported	0.109

Output from Verify3D

Verify3D Score over a window of $winsize_s residues

JPEG image for Verify3D Score

Table of Verify3D scores for ordered residues across all models

#verify3d
#Residue\Model	1	2	3	4	5	6	7	8	9	10
14	0.79	0.79	0.79	0.79	0.79	0.79	0.79	0.79	0.79	0.79
15	0.51	0.51	0.51	-0.68	0.49	0.51	0.49	0.49	0.51	0.51
16	0.55	0.55	0.55	0.55	0.35	0.55	0.55	0.55	0.55	0.35
17	1.50	1.50	1.50	1.50	1.50	1.50	1.50	1.50	1.50	1.50
18	0.95	0.95	0.79	0.79	0.79	0.95	0.95	0.95	0.79	0.79
28	0.49	0.65	0.65	0.49	0.49	0.49	0.49	0.65	0.49	0.65
29	-0.03	-0.03	-0.03	-0.03	-0.03	-0.03	-0.03	-0.03	-0.03	-0.03
30	0.79	0.79	0.79	0.95	0.79	0.79	0.79	0.79	0.95	0.79
31	1.09	1.30	1.09	1.09	1.09	1.09	1.30	1.09	1.09	1.09
32	0.08	0.08	0.08	0.08	0.08	0.08	0.08	0.08	0.55	0.08
38	-0.87	0.10	-0.87	-0.87	-0.87	-0.87	0.10	-0.87	-0.87	-0.87
39	0.64	0.64	0.64	0.64	0.44	0.64	0.64	0.64	0.44	-0.07
40	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	-0.02
41	-1.35	-0.85	-0.22	-0.85	-1.35	-1.35	-0.22	0.87	-1.35	-0.22
42	1.11	1.11	1.11	1.11	1.11	1.11	1.11	1.11	1.11	1.11
43	-0.58	-0.58	-0.58	-0.58	-0.58	-0.58	-0.58	-0.58	-0.58	-0.58
44	0.44	0.29	0.29	0.29	0.44	0.29	0.29	0.29	0.44	0.29
45	1.11	1.11	1.11	1.11	1.11	1.11	1.11	1.11	1.11	1.11
46	0.71	0.71	0.16	0.16	0.71	0.16	0.16	0.71	0.71	0.16
47	0.07	0.66	0.07	0.07	0.66	0.07	0.07	0.66	0.66	0.66
48	-0.09	-0.09	0.66	0.66	-0.09	0.66	0.66	-0.09	0.66	-0.74
49	0.04	0.04	0.04	0.04	0.04	0.04	0.04	0.04	0.04	0.04
50	1.10	1.10	1.10	1.10	1.10	1.10	1.10	1.10	1.10	1.10
53	0.49	0.65	0.49	0.49	0.49	0.49	0.49	0.49	0.49	0.49
54	1.50	1.50	1.50	1.50	1.50	1.50	1.50	1.50	1.50	1.50
55	0.37	-0.56	-0.56	0.37	0.37	-0.56	-0.56	0.37	0.37	-0.56
56	-2.26	0.80	-2.26	-0.05	-0.05	-0.05	-0.05	-2.26	-2.26	-0.05
57	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.71	1.18	0.44
58	-0.83	-0.83	-0.83	-0.83	-0.83	-0.83	-0.83	-0.83	-0.83	-0.83
59	0.34	0.34	0.34	0.51	0.51	0.51	0.34	0.51	0.34	0.34
60	0.37	0.37	1.32	0.37	0.37	1.32	1.32	0.37	0.37	1.32
61	1.50	1.50	1.50	1.50	1.50	1.50	1.50	1.50	1.50	1.50
62	0.49	0.49	0.49	0.49	0.49	0.49	0.49	0.49	0.49	0.49
63	1.18	1.18	1.18	1.18	1.18	1.18	1.18	1.18	1.18	1.18
64	-0.03	-0.03	-0.03	-0.03	-0.03	-0.03	-0.03	-0.03	-0.03	-0.03
65	0.08	0.08	0.08	0.08	0.08	0.08	0.08	-2.12	0.08	0.08
66	0.28	0.28	0.28	0.28	0.28	0.28	0.28	0.28	0.28	0.28
67	0.41	0.41	0.41	0.41	0.41	0.41	0.41	0.41	0.41	0.41
70	0.51	0.51	0.51	0.51	0.51	0.51	0.51	0.51	0.51	0.51
71	1.11	1.01	1.11	1.11	1.01	1.11	1.11	1.01	1.01	1.11
72	0.60	0.60	0.60	0.60	0.60	0.60	0.60	0.60	0.60	0.60
73	-0.13	-0.13	-0.13	-0.13	-0.13	-0.20	-0.13	-0.13	-0.13	-0.13
74	0.74	0.74	0.74	0.74	0.74	0.74	0.74	0.74	0.74	0.74
75	0.71	-0.30	-0.30	1.30	1.30	-0.30	1.30	-0.30	-0.30	-0.30
76	-0.25	-0.25	-0.25	-0.25	-0.25	-0.25	-0.25	-0.25	-0.25	-0.25
77	0.66	0.66	-0.50	0.66	-0.50	0.66	0.66	-0.94	0.66	-0.50
78	0.74	0.74	0.74	0.74	0.74	0.74	0.74	0.74	0.74	0.74
79	-0.43	0.62	0.62	0.62	-0.43	-0.43	0.62	0.62	-0.43	0.62
80	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44
81	0.30	0.74	0.74	0.74	0.30	0.74	0.74	0.74	0.74	0.74
82	1.40	1.40	1.40	1.40	1.40	1.40	1.40	1.40	1.40	1.40
#Reported_Model_Average	0.396	0.494	0.407	0.471	0.430	0.432	0.527	0.393	0.429	0.407
#Overall_Average_Reported	0.439

Output from ProsaII

ProsaII Score over a window of $winsize_s residues

JPEG image for ProsaII Score

Table of Verify3D scores for ordered residues across all models

#verify3d
#Residue\Model	1	2	3	4	5	6	7	8	9	10
14	0.79	0.79	0.79	0.79	0.79	0.79	0.79	0.79	0.79	0.79
15	0.51	0.51	0.51	-0.68	0.49	0.51	0.49	0.49	0.51	0.51
16	0.55	0.55	0.55	0.55	0.35	0.55	0.55	0.55	0.55	0.35
17	1.50	1.50	1.50	1.50	1.50	1.50	1.50	1.50	1.50	1.50
18	0.95	0.95	0.79	0.79	0.79	0.95	0.95	0.95	0.79	0.79
28	0.49	0.65	0.65	0.49	0.49	0.49	0.49	0.65	0.49	0.65
29	-0.03	-0.03	-0.03	-0.03	-0.03	-0.03	-0.03	-0.03	-0.03	-0.03
30	0.79	0.79	0.79	0.95	0.79	0.79	0.79	0.79	0.95	0.79
31	1.09	1.30	1.09	1.09	1.09	1.09	1.30	1.09	1.09	1.09
32	0.08	0.08	0.08	0.08	0.08	0.08	0.08	0.08	0.55	0.08
38	-0.87	0.10	-0.87	-0.87	-0.87	-0.87	0.10	-0.87	-0.87	-0.87
39	0.64	0.64	0.64	0.64	0.44	0.64	0.64	0.64	0.44	-0.07
40	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	-0.02
41	-1.35	-0.85	-0.22	-0.85	-1.35	-1.35	-0.22	0.87	-1.35	-0.22
42	1.11	1.11	1.11	1.11	1.11	1.11	1.11	1.11	1.11	1.11
43	-0.58	-0.58	-0.58	-0.58	-0.58	-0.58	-0.58	-0.58	-0.58	-0.58
44	0.44	0.29	0.29	0.29	0.44	0.29	0.29	0.29	0.44	0.29
45	1.11	1.11	1.11	1.11	1.11	1.11	1.11	1.11	1.11	1.11
46	0.71	0.71	0.16	0.16	0.71	0.16	0.16	0.71	0.71	0.16
47	0.07	0.66	0.07	0.07	0.66	0.07	0.07	0.66	0.66	0.66
48	-0.09	-0.09	0.66	0.66	-0.09	0.66	0.66	-0.09	0.66	-0.74
49	0.04	0.04	0.04	0.04	0.04	0.04	0.04	0.04	0.04	0.04
50	1.10	1.10	1.10	1.10	1.10	1.10	1.10	1.10	1.10	1.10
53	0.49	0.65	0.49	0.49	0.49	0.49	0.49	0.49	0.49	0.49
54	1.50	1.50	1.50	1.50	1.50	1.50	1.50	1.50	1.50	1.50
55	0.37	-0.56	-0.56	0.37	0.37	-0.56	-0.56	0.37	0.37	-0.56
56	-2.26	0.80	-2.26	-0.05	-0.05	-0.05	-0.05	-2.26	-2.26	-0.05
57	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.71	1.18	0.44
58	-0.83	-0.83	-0.83	-0.83	-0.83	-0.83	-0.83	-0.83	-0.83	-0.83
59	0.34	0.34	0.34	0.51	0.51	0.51	0.34	0.51	0.34	0.34
60	0.37	0.37	1.32	0.37	0.37	1.32	1.32	0.37	0.37	1.32
61	1.50	1.50	1.50	1.50	1.50	1.50	1.50	1.50	1.50	1.50
62	0.49	0.49	0.49	0.49	0.49	0.49	0.49	0.49	0.49	0.49
63	1.18	1.18	1.18	1.18	1.18	1.18	1.18	1.18	1.18	1.18
64	-0.03	-0.03	-0.03	-0.03	-0.03	-0.03	-0.03	-0.03	-0.03	-0.03
65	0.08	0.08	0.08	0.08	0.08	0.08	0.08	-2.12	0.08	0.08
66	0.28	0.28	0.28	0.28	0.28	0.28	0.28	0.28	0.28	0.28
67	0.41	0.41	0.41	0.41	0.41	0.41	0.41	0.41	0.41	0.41
70	0.51	0.51	0.51	0.51	0.51	0.51	0.51	0.51	0.51	0.51
71	1.11	1.01	1.11	1.11	1.01	1.11	1.11	1.01	1.01	1.11
72	0.60	0.60	0.60	0.60	0.60	0.60	0.60	0.60	0.60	0.60
73	-0.13	-0.13	-0.13	-0.13	-0.13	-0.20	-0.13	-0.13	-0.13	-0.13
74	0.74	0.74	0.74	0.74	0.74	0.74	0.74	0.74	0.74	0.74
75	0.71	-0.30	-0.30	1.30	1.30	-0.30	1.30	-0.30	-0.30	-0.30
76	-0.25	-0.25	-0.25	-0.25	-0.25	-0.25	-0.25	-0.25	-0.25	-0.25
77	0.66	0.66	-0.50	0.66	-0.50	0.66	0.66	-0.94	0.66	-0.50
78	0.74	0.74	0.74	0.74	0.74	0.74	0.74	0.74	0.74	0.74
79	-0.43	0.62	0.62	0.62	-0.43	-0.43	0.62	0.62	-0.43	0.62
80	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44	0.44
81	0.30	0.74	0.74	0.74	0.30	0.74	0.74	0.74	0.74	0.74
82	1.40	1.40	1.40	1.40	1.40	1.40	1.40	1.40	1.40	1.40
#Reported_Model_Average	0.396	0.494	0.407	0.471	0.430	0.432	0.527	0.393	0.429	0.407
#Overall_Average_Reported	0.439

Output from MolProbity

VdW violations from MAGE

JPEG image for MAGE VdW violation

Table of MAGE VdW violations for ordered residues across all models

#mage_clash
#Residue\Model	1	2	3	4	5	6	7	8	9	10
14.000	0	0	0	0	1	1	0	0	0	0
15.000	0	0	0	1	0	0	0	0	0	0
16.000	0	0	0	1	1	1	0	0	0	1
17.000	0	0	0	0	0	0	0	0	0	0
18.000	0	0	0	0	0	0	0	0	0	0
28.000	0	0	1	0	0	0	0	0	0	0
29.000	0	0	0	0	0	0	0	0	0	0
30.000	0	0	0	1	0	0	0	0	1	0
31.000	0	1	0	0	0	0	0	0	0	0
32.000	0	1	0	0	0	0	0	0	0	0
38.000	0	4	0	0	0	0	0	0	0	0
39.000	0	2	0	0	0	0	0	1	0	0
40.000	0	0	0	1	0	0	0	0	0	0
41.000	0	1	0	1	0	1	0	0	0	1
42.000	0	0	0	0	0	0	0	0	0	0
43.000	0	0	0	1	0	0	0	0	0	0
44.000	0	1	0	0	0	0	0	0	1	1
45.000	0	0	0	0	0	0	0	1	0	0
46.000	0	3	0	0	1	0	0	0	0	0
47.000	0	0	0	0	0	0	0	0	0	0
48.000	0	1	0	0	0	0	0	0	1	1
49.000	0	0	0	0	0	0	0	0	0	0
50.000	0	0	0	0	0	0	0	0	0	0
53.000	0	0	0	0	0	0	0	0	0	0
54.000	0	1	0	0	0	0	0	0	0	0
55.000	0	0	0	1	0	0	0	0	1	0
56.000	0	0	0	0	0	0	0	0	0	0
57.000	0	1	2	1	0	0	1	1	0	0
58.000	0	0	0	0	0	0	1	1	0	0
59.000	0	0	0	1	0	1	0	0	0	0
60.000	0	2	1	1	1	0	0	0	0	1
61.000	0	0	1	0	0	0	1	0	0	0
62.000	0	0	0	0	0	0	0	0	0	0
63.000	0	0	0	0	1	0	0	0	0	0
64.000	0	0	0	0	1	1	0	1	0	0
65.000	1	0	0	0	1	0	1	6	2	0
66.000	0	0	0	0	1	0	0	0	0	0
67.000	0	0	0	0	0	0	0	0	0	0
70.000	0	0	0	0	0	0	0	0	0	0
71.000	0	0	0	1	2	0	4	0	0	0
72.000	0	0	0	0	0	0	0	0	0	0
73.000	0	0	0	0	0	0	0	0	0	0
74.000	0	0	0	0	0	0	0	0	0	0
75.000	2	2	2	2	2	2	2	1	6	1
76.000	2	2	2	2	2	2	2	1	2	1
77.000	0	0	4	1	0	0	0	2	0	2
78.000	0	0	0	0	0	0	0	0	0	0
79.000	0	0	0	0	0	0	0	0	0	0
80.000	0	0	0	1	0	0	0	0	0	0
81.000	0	1	0	1	0	1	0	0	0	1
82.000	0	1	0	0	0	0	1	1	1	0
#Reported_Model_Average	0.098	0.471	0.255	0.353	0.275	0.196	0.255	0.314	0.294	0.196
#Overall_Average_Reported	0.271

List of bad contacts calculated by MAGE for model $num_n

/farm/software/bin/probe

:  1436:A  69 ALA 3HB  :A  65 LYS 1HD  :   -0.771:        0

:  1436:A  76 PRO 2HD  :A  75 LEU 2HB  :   -0.555:        0
:  1436:A  76 PRO  CD  :A  75 LEU  N   :   -0.451:        0

:  1436:A  12 HIS  O   :A  13 ASN 1HB  :   -0.552:        0
:  1436:A  12 HIS  O   :A  13 ASN  CB  :   -0.449:        0
:  1436:A  12 HIS  HA  :A   9 THR  HB  :   -0.434:        0

:  1436:A  34 VAL 2HG1 :A  35 ASP  N   :   -0.502:        0
:  1436:A  34 VAL  CG1 :A  35 ASP  N   :   -0.480:        0

:  1436:A  23 ARG  O   :A  24 GLU 2HB  :   -0.489:        0

:  1436:A  89 HIS  NE2 :A   2 LYS  NZ  :   -0.466:        0

:  1436:A  20 SER  O   :A  21 GLU 2HB  :   -0.453:        0
#sum2 ::7.66 clashscore : 7.66 clashscore B<40 
#summary::1436 atoms:1436 atoms B<40:162266 potential dots:10140.0 A^2:11 bumps:11 bumps B<40:431.8 score

List of bad contacts calculated by MAGE for model $num_n

/farm/software/bin/probe

:  1436:A  38 GLN  H   :A  38 GLN  CD  :   -0.560:        0
:  1436:A  38 GLN 1HB  :A  39 PRO 1HD  :   -0.458:        0
:  1436:A  39 PRO  CD  :A  38 GLN 1HB  :   -0.442:        0

:  1436:A  12 HIS  O   :A  13 ASN 1HB  :   -0.550:        0

:  1436:A  76 PRO 2HD  :A  75 LEU 2HB  :   -0.533:        0
:  1436:A  76 PRO  CD  :A  75 LEU  N   :   -0.435:        0

:  1436:A  60 PHE  HA  :A  19 LEU  HG  :   -0.448:        0
:  1436:A  60 PHE  CZ  :A  57 VAL 3HG1 :   -0.418:        0

:  1436:A  48 VAL 3HG2 :A  44 ASP  O   :   -0.442:        0

:  1436:A  32 THR  O   :A  33 LYS  CB  :   -0.431:        0
:  1436:A  46 LEU 2HB  :A  33 LYS  HA  :   -0.429:        0
:  1436:A  46 LEU 3HD2 :A  46 LEU  HA  :   -0.408:        0

:  1436:A   9 THR  HB  :A  10 PRO 2HD  :   -0.426:        0
:  1436:A   9 THR  H   :A  10 PRO 1HD  :   -0.416:        0

:  1436:A  41 PHE 2HB  :A  81 VAL 3HG1 :   -0.415:        0

:  1436:A  20 SER 1HB  :A   2 LYS 2HB  :   -0.411:        0

:  1436:A  82 PHE  CB  :A   3 ILE 2HG1 :   -0.408:        0

:  1436:A  54 ILE  HB  :A  31 TYR 1HB  :   -0.401:        0
#sum2 ::12.53 clashscore : 12.53 clashscore B<40 
#summary::1436 atoms:1436 atoms B<40:162426 potential dots:10150.0 A^2:18 bumps:18 bumps B<40:475.2 score

List of bad contacts calculated by MAGE for model $num_n

/farm/software/bin/probe

:  1436:A   6 ILE  O   :A   6 ILE 3HG2 :   -0.627:        0
:  1436:A   6 ILE  O   :A   6 ILE  CG2 :   -0.446:        0

:  1436:A  33 LYS  O   :A  34 VAL  C   :   -0.491:        0
:  1436:A  34 VAL  O   :A  34 VAL 2HG1 :   -0.430:        0

:  1436:A  77 LYS  CD  :A  77 LYS  N   :   -0.471:        0
:  1436:A  77 LYS  N   :A  77 LYS 1HD  :   -0.408:        0

:  1436:A   8 GLU 1HG  :A   8 GLU  O   :   -0.469:        0

:  1436:A  76 PRO  CD  :A  75 LEU  N   :   -0.436:        0
:  1436:A  75 LEU 1HB  :A  76 PRO 2HD  :   -0.418:        0

:  1436:A  57 VAL  HA  :A  28 SER  HA  :   -0.424:        0
:  1436:A  60 PHE  CZ  :A  57 VAL 3HG1 :   -0.422:        0

:  1436:A  61 ILE 2HG1 :A  19 LEU 1HD1 :   -0.418:        0
#sum2 ::8.36 clashscore : 8.36 clashscore B<40 
#summary::1436 atoms:1436 atoms B<40:162195 potential dots:10140.0 A^2:12 bumps:12 bumps B<40:482.4 score

List of bad contacts calculated by MAGE for model $num_n

/farm/software/bin/probe

:  1436:A  10 PRO  CD  :A   9 THR  N   :   -0.661:        0
:  1436:A   9 THR  H   :A  10 PRO  CD  :   -0.513:        0
:  1436:A   9 THR  H   :A  10 PRO 2HD  :   -0.436:        0
:  1436:A   8 GLU  CB  :A  10 PRO 1HD  :   -0.421:        0
:  1436:A   8 GLU 1HB  :A  10 PRO 1HD  :   -0.415:        0

:  1436:A  55 PHE  HD1 :A  30 THR  HG1 :   -0.497:        0

:  1436:A  34 VAL 2HG1 :A  35 ASP  N   :   -0.486:        0
:  1436:A  34 VAL  CG1 :A  35 ASP  N   :   -0.449:        0

:  1436:A  76 PRO  CD  :A  75 LEU  N   :   -0.459:        0
:  1436:A  75 LEU 1HB  :A  76 PRO 2HD  :   -0.448:        0

:  1436:A  33 LYS  O   :A  33 LYS 1HG  :   -0.450:        0

:  1436:A  16 LYS  H   :A   7 SER 2HB  :   -0.446:        0

:  1436:A  80 ALA 3HB  :A  77 LYS  O   :   -0.437:        0

:  1436:A  60 PHE  CZ  :A  57 VAL 3HG1 :   -0.436:        0

:  1436:A  59 ASP 2HB  :A  22 SER  HA  :   -0.435:        0

:  1436:A  41 PHE 2HB  :A  81 VAL 3HG1 :   -0.431:        0

:  1436:A  15 MET 1HG  :A  71 TRP  CZ2 :   -0.421:        0

:  1436:A  23 ARG 2HG  :A  24 GLU 2HG  :   -0.410:        0

:  1436:A  40 ALA  O   :A  43 ASN 1HB  :   -0.403:        0
#sum2 ::13.23 clashscore : 13.23 clashscore B<40 
#summary::1436 atoms:1436 atoms B<40:162309 potential dots:10140.0 A^2:19 bumps:19 bumps B<40:441.4 score

List of bad contacts calculated by MAGE for model $num_n

/farm/software/bin/probe

:  1436:A  69 ALA 3HB  :A  65 LYS 1HD  :   -0.577:        0
:  1436:A  66 GLU 1HB  :A  69 ALA 2HB  :   -0.494:        0

:  1436:A  34 VAL 2HG2 :A  33 LYS  O   :   -0.533:        0
:  1436:A  34 VAL 2HG1 :A  46 LEU 1HB  :   -0.503:        0
:  1436:A  34 VAL  CG2 :A  33 LYS  O   :   -0.499:        0
:  1436:A  33 LYS  O   :A  34 VAL  O   :   -0.492:        0
:  1436:A  33 LYS  C   :A  34 VAL 2HG2 :   -0.485:        0

:  1436:A  37 SER 1HB  :A  36 ASP  O   :   -0.509:        0
:  1436:A  36 ASP  O   :A  37 SER  CB  :   -0.470:        0

:  1436:A   7 SER 1HB  :A   6 ILE  O   :   -0.508:        0
:  1436:A   6 ILE  O   :A   7 SER  CB  :   -0.403:        0

:  1436:A  64 ASP  O   :A  52 LYS 2HB  :   -0.475:        0

:  1436:A  75 LEU 1HB  :A  76 PRO 2HD  :   -0.472:        0
:  1436:A  75 LEU  N   :A  76 PRO  CD  :   -0.423:        0

:  1436:A  71 TRP  HA  :A  71 TRP  CE3 :   -0.462:        0

:  1436:A   8 GLU 1HG  :A   8 GLU  O   :   -0.454:        0
:  1436:A  16 LYS 2HD  :A   8 GLU 2HB  :   -0.409:        0

:  1436:A  19 LEU  HG  :A  60 PHE  HA  :   -0.426:        0

:  1436:A  11 ASN  H   :A   9 THR 2HG2 :   -0.425:        0

:  1436:A  23 ARG  O   :A  25 GLY  N   :   -0.415:        0

:  1436:A  14 THR  HA  :A  63 VAL  O   :   -0.408:        0
#sum2 ::14.62 clashscore : 14.62 clashscore B<40 
#summary::1436 atoms:1436 atoms B<40:162323 potential dots:10150.0 A^2:21 bumps:21 bumps B<40:458.2 score

List of bad contacts calculated by MAGE for model $num_n

/farm/software/bin/probe

:  1436:A  76 PRO 2HD  :A  75 LEU 2HB  :   -0.568:        0
:  1436:A  76 PRO  CD  :A  75 LEU  N   :   -0.430:        0

:  1436:A  33 LYS  O   :A  34 VAL  C   :   -0.561:        0
:  1436:A  33 LYS  O   :A  33 LYS 1HG  :   -0.459:        0

:  1436:A  19 LEU  O   :A  20 SER  CB  :   -0.499:        0

:  1436:A  64 ASP  HA  :A  14 THR  HA  :   -0.449:        0

:  1436:A   6 ILE  HA  :A  16 LYS  O   :   -0.434:        0

:  1436:A  26 MET  O   :A  27 THR  OG1 :   -0.431:        0

:  1436:A  22 SER 2HB  :A  59 ASP 1HB  :   -0.424:        0

:  1436:A  41 PHE 2HB  :A  81 VAL 3HG1 :   -0.417:        0
#sum2 ::6.96 clashscore : 6.96 clashscore B<40 
#summary::1436 atoms:1436 atoms B<40:162323 potential dots:10150.0 A^2:10 bumps:10 bumps B<40:477.4 score

List of bad contacts calculated by MAGE for model $num_n

/farm/software/bin/probe

:  1436:A  69 ALA 3HB  :A  65 LYS 1HD  :   -0.600:        0

:  1436:A  71 TRP  CE3 :A  71 TRP  HA  :   -0.595:        0
:  1436:A  71 TRP  HA  :A  71 TRP  HE3 :   -0.474:        0

:  1436:A  76 PRO  CD  :A  75 LEU  N   :   -0.476:        0
:  1436:A  75 LEU 1HB  :A  76 PRO 2HD  :   -0.442:        0

:  1436:A  61 ILE 2HG1 :A  19 LEU 1HD1 :   -0.451:        0

:  1436:A  26 MET  O   :A  27 THR  OG1 :   -0.425:        0

:  1436:A   3 ILE 2HG1 :A  82 PHE 1HB  :   -0.425:        0

:  1436:A  57 VAL 2HG2 :A  58 MET  N   :   -0.400:        0

:  1436:A  83 GLU  O   :A  84 LEU 1HB  :   -0.400:        0
#sum2 ::6.96 clashscore : 6.96 clashscore B<40 
#summary::1436 atoms:1436 atoms B<40:162152 potential dots:10130.0 A^2:10 bumps:10 bumps B<40:478.3 score

List of bad contacts calculated by MAGE for model $num_n

/farm/software/bin/probe

:  1436:A  12 HIS  O   :A  13 ASN 1HB  :   -0.623:        0
:  1436:A  12 HIS  O   :A  13 ASN  CB  :   -0.422:        0

:  1436:A  65 LYS 1HD  :A  65 LYS  C   :   -0.568:        0
:  1436:A  65 LYS  C   :A  65 LYS  CD  :   -0.434:        0
:  1436:A  65 LYS  O   :A  65 LYS 1HD  :   -0.433:        0

:  1436:A  34 VAL 2HG1 :A  35 ASP  N   :   -0.496:        0
:  1436:A  34 VAL  CG1 :A  35 ASP  N   :   -0.470:        0

:  1436:A  64 ASP  O   :A  52 LYS 2HB  :   -0.471:        0

:  1436:A  77 LYS  CD  :A  77 LYS  N   :   -0.466:        0

:  1436:A  76 PRO  CD  :A  75 LEU  N   :   -0.464:        0

:  1436:A  33 LYS  O   :A  33 LYS 1HG  :   -0.432:        0

:  1436:A  91 HIS 2HB  :A  39 PRO  HA  :   -0.432:        0

:  1436:A  45 ILE 2HG2 :A  51 VAL 1HG1 :   -0.425:        0

:  1436:A  82 PHE  CB  :A   3 ILE 2HG1 :   -0.417:        0

:  1436:A  89 HIS  O   :A  90 HIS  C   :   -0.411:        0

:  1436:A  58 MET 1HG  :A  57 VAL 2HG2 :   -0.402:        0
#sum2 ::11.14 clashscore : 11.14 clashscore B<40 
#summary::1436 atoms:1436 atoms B<40:162249 potential dots:10140.0 A^2:16 bumps:16 bumps B<40:446.5 score

List of bad contacts calculated by MAGE for model $num_n

/farm/software/bin/probe

:  1436:A  34 VAL 2HG1 :A  35 ASP  N   :   -0.552:        0
:  1436:A  34 VAL  CG1 :A  35 ASP  N   :   -0.474:        0
:  1436:A  34 VAL  HB  :A  33 LYS  O   :   -0.403:        0

:  1436:A  75 LEU 3HD2 :A  75 LEU  O   :   -0.542:        0
:  1436:A  75 LEU 3HD2 :A  75 LEU  C   :   -0.492:        0
:  1436:A  76 PRO 2HD  :A  75 LEU 2HB  :   -0.482:        0
:  1436:A  76 PRO  CD  :A  75 LEU  N   :   -0.427:        0

:  1436:A  12 HIS 1HB  :A  11 ASN  O   :   -0.538:        0
:  1436:A  12 HIS  O   :A  13 ASN 1HB  :   -0.468:        0
:  1436:A  65 LYS 1HE  :A  13 ASN  H   :   -0.441:        0
:  1436:A  69 ALA 3HB  :A  65 LYS 1HD  :   -0.440:        0

:  1436:A  30 THR  HG1 :A  55 PHE  HD1 :   -0.453:        0

:  1436:A  48 VAL 3HG2 :A  44 ASP  O   :   -0.434:        0

:  1436:A   3 ILE 2HG1 :A  82 PHE 1HB  :   -0.423:        0
#sum2 ::9.75 clashscore : 9.75 clashscore B<40 
#summary::1436 atoms:1436 atoms B<40:162257 potential dots:10140.0 A^2:14 bumps:14 bumps B<40:474.3 score

List of bad contacts calculated by MAGE for model $num_n

/farm/software/bin/probe

:  1436:A  84 LEU  O   :A  85 GLU  CB  :   -0.497:        0
:  1436:A  85 GLU 2HB  :A  84 LEU  O   :   -0.458:        0

:  1436:A  34 VAL 2HG1 :A  35 ASP  N   :   -0.486:        0
:  1436:A  35 ASP  N   :A  34 VAL  CG1 :   -0.429:        0

:  1436:A  77 LYS  CD  :A  77 LYS  N   :   -0.467:        0

:  1436:A  76 PRO  CD  :A  75 LEU  N   :   -0.443:        0

:  1436:A   3 ILE  HB  :A   2 LYS  O   :   -0.431:        0

:  1436:A  48 VAL 3HG2 :A  44 ASP  O   :   -0.428:        0

:  1436:A  41 PHE 2HB  :A  81 VAL 2HG2 :   -0.426:        0

:  1436:A  19 LEU 3HD1 :A   1 MET 3HE  :   -0.408:        0
:  1436:A  60 PHE  HA  :A  19 LEU  HG  :   -0.404:        0

:  1436:A   7 SER 1HB  :A  16 LYS 1HB  :   -0.406:        0
#sum2 ::8.36 clashscore : 8.36 clashscore B<40 
#summary::1436 atoms:1436 atoms B<40:162410 potential dots:10150.0 A^2:12 bumps:12 bumps B<40:457.2 score

Output from PDB validation software

Summary from PDB validation

                                                       May. 14, 15:08:42 2013

[ Text modified to reflect that this was run under PSVS - Aneerban Bhattacharya: Dec 2005 ]


The following checks were made on :
-----------------------------------------

CLOSE CONTACTS

==> Distances smaller than 2.2 Angstroms are considered as close contacts
    for heavy atoms, 1.6 Angstroms for hydrogens.

      none



DISTANCES AND ANGLES 

We have checked your intra and intermolecular distances and angles with the
procedures currently in place at PDB:

==> Bond and angle checks are performed by first computing the average rms
    error for all bonds and angles relative to standard values for nucleotide
    units [L. Clowney et al., Geometric Parameters in Nucleic Acids: Nitrogenous
    Bases, J.Am.Chem.Soc. 1996, 118, 509-518; A. Gelbin et al., Geometric
    Parameters in Nucleic Acids: Sugar and Phosphate Constituents, J.Am.Chem.Soc.
    1996, 118, 519-529] and amino acid units [R.A. Engh and R. Huber, Accurate
    Bond and Angle Parameters for X-ray protein structure refinement, Acta
    Crystallogr. 1991, A47, 392-400]. Any bond or angle which deviates from the
    dictionary values by more than six times this computed rms error is 
    identified as an outlier.



    *** Covalent Bond Lengths:


The RMS deviation for covalent bonds relative to the standard 
dictionary is   0.011 Angstroms


The following table contains a list of the covalent bonds
greater than 6.0*RMSD.


 Deviation  Residue  Chain  Sequence  Model  AT1  -  AT2    Bond    Dictionary
             Name     ID     Number                 Distance    Value
------------------------------------------------------------------------
   0.069     PRO        A     76        8   CD   -  N      1.542     1.473

    *** Covalent Angle Values:


The RMS deviation for covalent angles relative to the standard 
dictionary is    0.6 degrees.

The following table contains a list of the covalent bond angles
greater than 6.0*RMSD.


 Deviation  Residue  Chain  Sequence  Model  AT1  -  AT2  -  AT3    Bond    Dictionary
             Name     ID     Number                                 Angle      Value
--------------------------------------------------------------------------------
    -4.5    TYR       A       31         1   CA   -  CB   -  CG     109.4     113.9
    -6.7    LEU       A       46         2   CA   -  CB   -  CG     109.6     116.3
    -4.4    TRP       A       71         2   CA   -  CB   -  CG     109.2     113.6
    -4.1    PHE       A       82         2   CA   -  CB   -  CG     109.7     113.8
    -4.4    TRP       A       71         3   CA   -  CB   -  CG     109.2     113.6
    -4.0    PHE       A       82         3   CA   -  CB   -  CG     109.8     113.8
    -6.5    LEU       A       19         4   CA   -  CB   -  CG     109.8     116.3
    -4.2    PHE       A       82         4   CA   -  CB   -  CG     109.6     113.8
    -3.9    TRP       A       71         5   CA   -  CB   -  CG     109.7     113.6
    -4.8    HIS       A       12         6   CA   -  CB   -  CG     109.0     113.8
    -3.9    HIS       A       12         6   CE1  -  NE2  -  CD2    105.1     109.0
    -3.9    GLN       A       38         6   CA   -  CB   -  CG     110.2     114.1
    -4.2    TRP       A       71         6   CA   -  CB   -  CG     109.4     113.6
    -5.4    PHE       A       82         6   CA   -  CB   -  CG     108.4     113.8
    -4.1    TYR       A       31         7   CA   -  CB   -  CG     109.8     113.9
    -4.0    TRP       A       71         7   CA   -  CB   -  CG     109.6     113.6
    -3.9    PHE       A       82         7   CA   -  CB   -  CG     109.9     113.8
    -4.1    TRP       A       71         8   CA   -  CB   -  CG     109.5     113.6
    -4.4    PHE       A       82         9   CA   -  CB   -  CG     109.4     113.8
    -4.1    TYR       A       31        10   CA   -  CB   -  CG     109.8     113.9
    -4.5    PHE       A       82        10   CA   -  CB   -  CG     109.3     113.8


TORSION ANGLES
 
The torsion angle distributions have been checked.  The postscript file of the
conformation rings showing the torsion angle distributions will be sent in a
separate E-mail message.


CHIRALITY

The chirality has been checked. O1P, O2P, and hydrogen atoms which do not
follow the convention defined in the IUBMB (Liebecq, C. Compendium of
Biochemical Nomenclature and Related Documents, 2nd ed.; Portland Press:
London and Chapel Hill, 1992) and IUPAC nomenclature (J.L. Markley, A. Bax,
Y. Arata, C.W. Hilbers, R. Kaptein, B.D. Sykes, P.E. Wright and K. W�thrich,
Recommendations for the Presentation of NMR Structures of Proteins and
Nucleic Acids, Pure & Appl. Chem., Vol. 70, pp. 117-142, 1998) have been
standardized.  Any other stereochemical violations are listed below.


E/Z NOMENCLATURE

E/Z nomenclature of hydrogens and/or nitrogens on Arg, Asn or Gln residues needs
to be corrected to conform with the standard for E/Z orientation presented in
[J.L. Markley, et al., Recommendations for the Presentation of NMR Structures of
Proteins and Nucleic Acids, Pure & Appl. Chem., 1998, 70, 117-142]. 

Model  Chain  Residue  Residue  Atom Name  Original
               Name    Number              Atom Name
-----  -----  -------  -------  --------   ---------
  1    A       ASN       11      1HD2
  1    A       ASN       11      2HD2
  1    A       ASN       13      1HD2
  1    A       ASN       13      2HD2
  1    A       GLN       38      1HE2
  1    A       GLN       38      2HE2
  1    A       ASN       43      1HD2
  1    A       ASN       43      2HD2
  1    A       ASN       67      1HD2
  1    A       ASN       67      2HD2
  1    A       ASN       70      1HD2
  1    A       ASN       70      2HD2
  2    A       ASN       11      1HD2
  2    A       ASN       11      2HD2
  2    A       ASN       13      1HD2
  2    A       ASN       13      2HD2
  2    A       GLN       38      1HE2
  2    A       GLN       38      2HE2
  2    A       ASN       43      1HD2
  2    A       ASN       43      2HD2
  2    A       ASN       67      1HD2
  2    A       ASN       67      2HD2
  2    A       ASN       70      1HD2
  2    A       ASN       70      2HD2
  3    A       ASN       11      1HD2
  3    A       ASN       11      2HD2
  3    A       ASN       13      1HD2
  3    A       ASN       13      2HD2
  3    A       GLN       38      1HE2
  3    A       GLN       38      2HE2
  3    A       ASN       43      1HD2
  3    A       ASN       43      2HD2
  3    A       ASN       67      1HD2
  3    A       ASN       67      2HD2
  3    A       ASN       70      1HD2
  3    A       ASN       70      2HD2
  4    A       ASN       11      1HD2
  4    A       ASN       11      2HD2
  4    A       ASN       13      1HD2
  4    A       ASN       13      2HD2
  4    A       GLN       38      1HE2
  4    A       GLN       38      2HE2
  4    A       ASN       43      1HD2
  4    A       ASN       43      2HD2
  4    A       ASN       67      1HD2
  4    A       ASN       67      2HD2
  4    A       ASN       70      1HD2
  4    A       ASN       70      2HD2
  5    A       ASN       11      1HD2
  5    A       ASN       11      2HD2
  5    A       ASN       13      1HD2
  5    A       ASN       13      2HD2
  5    A       GLN       38      1HE2
  5    A       GLN       38      2HE2
  5    A       ASN       43      1HD2
  5    A       ASN       43      2HD2
  5    A       ASN       67      1HD2
  5    A       ASN       67      2HD2
  5    A       ASN       70      1HD2
  5    A       ASN       70      2HD2
  6    A       ASN       11      1HD2
  6    A       ASN       11      2HD2
  6    A       ASN       13      1HD2
  6    A       ASN       13      2HD2
  6    A       GLN       38      1HE2
  6    A       GLN       38      2HE2
  6    A       ASN       43      1HD2
  6    A       ASN       43      2HD2
  6    A       ASN       67      1HD2
  6    A       ASN       67      2HD2
  6    A       ASN       70      1HD2
  6    A       ASN       70      2HD2
  7    A       ASN       11      1HD2
  7    A       ASN       11      2HD2
  7    A       ASN       13      1HD2
  7    A       ASN       13      2HD2
  7    A       GLN       38      1HE2
  7    A       GLN       38      2HE2
  7    A       ASN       43      1HD2
  7    A       ASN       43      2HD2
  7    A       ASN       67      1HD2
  7    A       ASN       67      2HD2
  7    A       ASN       70      1HD2
  7    A       ASN       70      2HD2
  8    A       ASN       11      1HD2
  8    A       ASN       11      2HD2
  8    A       ASN       13      1HD2
  8    A       ASN       13      2HD2
  8    A       GLN       38      1HE2
  8    A       GLN       38      2HE2
  8    A       ASN       43      1HD2
  8    A       ASN       43      2HD2
  8    A       ASN       67      1HD2
  8    A       ASN       67      2HD2
  8    A       ASN       70      1HD2
  8    A       ASN       70      2HD2
  9    A       ASN       11      1HD2
  9    A       ASN       11      2HD2
  9    A       ASN       13      1HD2
  9    A       ASN       13      2HD2
  9    A       GLN       38      1HE2
  9    A       GLN       38      2HE2
  9    A       ASN       43      1HD2
  9    A       ASN       43      2HD2
  9    A       ASN       67      1HD2
  9    A       ASN       67      2HD2
  9    A       ASN       70      1HD2
  9    A       ASN       70      2HD2
 10    A       ASN       11      1HD2
 10    A       ASN       11      2HD2
 10    A       ASN       13      1HD2
 10    A       ASN       13      2HD2
 10    A       GLN       38      1HE2
 10    A       GLN       38      2HE2
 10    A       ASN       43      1HD2
 10    A       ASN       43      2HD2
 10    A       ASN       67      1HD2
 10    A       ASN       67      2HD2
 10    A       ASN       70      1HD2
 10    A       ASN       70      2HD2

OTHER IMPORTANT ISSUES



==> The following residues have missing atoms:                        

     RES MOD#C SEQ          ATOMS

     GLU(  1 A   8)         HE2 
     HIS(  1 A  12)         HE2 
     GLU(  1 A  21)         HE2 
     GLU(  1 A  24)         HE2 
     ASP(  1 A  29)         HD2 
     ASP(  1 A  35)         HD2 
     ASP(  1 A  36)         HD2 
     ASP(  1 A  44)         HD2 
     GLU(  1 A  49)         HE2 
     HIS(  1 A  56)         HE2 
     ASP(  1 A  59)         HD2 
     ASP(  1 A  64)         HD2 
     GLU(  1 A  66)         HE2 
     ASP(  1 A  68)         HD2 
     GLU(  1 A  72)         HE2 
     GLU(  1 A  79)         HE2 
     GLU(  1 A  83)         HE2 
     GLU(  1 A  85)         HE2 
     HIS(  1 A  86)         HD1 
     HIS(  1 A  87)         HE2 
     HIS(  1 A  88)         HD1 
     HIS(  1 A  89)         HE2 
     HIS(  1 A  90)         HD1 
     HIS(  1 A  91)         HE2 
     GLU(  2 A   8)         HE2 
     HIS(  2 A  12)         HE2 
     GLU(  2 A  21)         HE2 
     GLU(  2 A  24)         HE2 
     ASP(  2 A  29)         HD2 
     ASP(  2 A  35)         HD2 
     ASP(  2 A  36)         HD2 
     ASP(  2 A  44)         HD2 
     GLU(  2 A  49)         HE2 
     HIS(  2 A  56)         HE2 
     ASP(  2 A  59)         HD2 
     ASP(  2 A  64)         HD2 
     GLU(  2 A  66)         HE2 
     ASP(  2 A  68)         HD2 
     GLU(  2 A  72)         HE2 
     GLU(  2 A  79)         HE2 
     GLU(  2 A  83)         HE2 
     GLU(  2 A  85)         HE2 
     HIS(  2 A  86)         HE2 
     HIS(  2 A  87)         HD1 
     HIS(  2 A  88)         HD1 
     HIS(  2 A  89)         HD1 
     HIS(  2 A  90)         HE2 
     HIS(  2 A  91)         HE2 
     GLU(  3 A   8)         HE2 
     HIS(  3 A  12)         HE2 
     GLU(  3 A  21)         HE2 
     GLU(  3 A  24)         HE2 
     ASP(  3 A  29)         HD2 
     ASP(  3 A  35)         HD2 
     ASP(  3 A  36)         HD2 
     ASP(  3 A  44)         HD2 
     GLU(  3 A  49)         HE2 
     HIS(  3 A  56)         HE2 
     ASP(  3 A  59)         HD2 
     ASP(  3 A  64)         HD2 
     GLU(  3 A  66)         HE2 
     ASP(  3 A  68)         HD2 
     GLU(  3 A  72)         HE2 
     GLU(  3 A  79)         HE2 
     GLU(  3 A  83)         HE2 
     GLU(  3 A  85)         HE2 
     HIS(  3 A  86)         HD1 
     HIS(  3 A  87)         HD1 
     HIS(  3 A  88)         HD1 
     HIS(  3 A  89)         HE2 
     HIS(  3 A  90)         HE2 
     HIS(  3 A  91)         HD1 
     GLU(  4 A   8)         HE2 
     HIS(  4 A  12)         HE2 
     GLU(  4 A  21)         HE2 
     GLU(  4 A  24)         HE2 
     ASP(  4 A  29)         HD2 
     ASP(  4 A  35)         HD2 
     ASP(  4 A  36)         HD2 
     ASP(  4 A  44)         HD2 
     GLU(  4 A  49)         HE2 
     HIS(  4 A  56)         HE2 
     ASP(  4 A  59)         HD2 
     ASP(  4 A  64)         HD2 
     GLU(  4 A  66)         HE2 
     ASP(  4 A  68)         HD2 
     GLU(  4 A  72)         HE2 
     GLU(  4 A  79)         HE2 
     GLU(  4 A  83)         HE2 
     GLU(  4 A  85)         HE2 
     HIS(  4 A  86)         HD1 
     HIS(  4 A  87)         HE2 
     HIS(  4 A  88)         HD1 
     HIS(  4 A  89)         HD1 
     HIS(  4 A  90)         HE2 
     HIS(  4 A  91)         HD1 
     GLU(  5 A   8)         HE2 
     HIS(  5 A  12)         HE2 
     GLU(  5 A  21)         HE2 
     GLU(  5 A  24)         HE2 
     ASP(  5 A  29)         HD2 
     ASP(  5 A  35)         HD2 
     ASP(  5 A  36)         HD2 
     ASP(  5 A  44)         HD2 
     GLU(  5 A  49)         HE2 
     HIS(  5 A  56)         HE2 
     ASP(  5 A  59)         HD2 
     ASP(  5 A  64)         HD2 
     GLU(  5 A  66)         HE2 
     ASP(  5 A  68)         HD2 
     GLU(  5 A  72)         HE2 
     GLU(  5 A  79)         HE2 
     GLU(  5 A  83)         HE2 
     GLU(  5 A  85)         HE2 
     HIS(  5 A  86)         HE2 
     HIS(  5 A  87)         HE2 
     HIS(  5 A  88)         HE2 
     HIS(  5 A  89)         HE2 
     HIS(  5 A  90)         HE2 
     HIS(  5 A  91)         HD1 
     GLU(  6 A   8)         HE2 
     HIS(  6 A  12)         HE2 
     GLU(  6 A  21)         HE2 
     GLU(  6 A  24)         HE2 
     ASP(  6 A  29)         HD2 
     ASP(  6 A  35)         HD2 
     ASP(  6 A  36)         HD2 
     ASP(  6 A  44)         HD2 
     GLU(  6 A  49)         HE2 
     HIS(  6 A  56)         HE2 
     ASP(  6 A  59)         HD2 
     ASP(  6 A  64)         HD2 
     GLU(  6 A  66)         HE2 
     ASP(  6 A  68)         HD2 
     GLU(  6 A  72)         HE2 
     GLU(  6 A  79)         HE2 
     GLU(  6 A  83)         HE2 
     GLU(  6 A  85)         HE2 
     HIS(  6 A  86)         HE2 
     HIS(  6 A  87)         HD1 
     HIS(  6 A  88)         HE2 
     HIS(  6 A  89)         HE2 
     HIS(  6 A  90)         HE2 
     HIS(  6 A  91)         HD1 
     GLU(  7 A   8)         HE2 
     HIS(  7 A  12)         HE2 
     GLU(  7 A  21)         HE2 
     GLU(  7 A  24)         HE2 
     ASP(  7 A  29)         HD2 
     ASP(  7 A  35)         HD2 
     ASP(  7 A  36)         HD2 
     ASP(  7 A  44)         HD2 
     GLU(  7 A  49)         HE2 
     HIS(  7 A  56)         HE2 
     ASP(  7 A  59)         HD2 
     ASP(  7 A  64)         HD2 
     GLU(  7 A  66)         HE2 
     ASP(  7 A  68)         HD2 
     GLU(  7 A  72)         HE2 
     GLU(  7 A  79)         HE2 
     GLU(  7 A  83)         HE2 
     GLU(  7 A  85)         HE2 
     HIS(  7 A  86)         HD1 
     HIS(  7 A  87)         HD1 
     HIS(  7 A  88)         HE2 
     HIS(  7 A  89)         HD1 
     HIS(  7 A  90)         HD1 
     HIS(  7 A  91)         HE2 
     GLU(  8 A   8)         HE2 
     HIS(  8 A  12)         HE2 
     GLU(  8 A  21)         HE2 
     GLU(  8 A  24)         HE2 
     ASP(  8 A  29)         HD2 
     ASP(  8 A  35)         HD2 
     ASP(  8 A  36)         HD2 
     ASP(  8 A  44)         HD2 
     GLU(  8 A  49)         HE2 
     HIS(  8 A  56)         HE2 
     ASP(  8 A  59)         HD2 
     ASP(  8 A  64)         HD2 
     GLU(  8 A  66)         HE2 
     ASP(  8 A  68)         HD2 
     GLU(  8 A  72)         HE2 
     GLU(  8 A  79)         HE2 
     GLU(  8 A  83)         HE2 
     GLU(  8 A  85)         HE2 
     HIS(  8 A  86)         HE2 
     HIS(  8 A  87)         HE2 
     HIS(  8 A  88)         HD1 
     HIS(  8 A  89)         HE2 
     HIS(  8 A  90)         HD1 
     HIS(  8 A  91)         HD1 
     GLU(  9 A   8)         HE2 
     HIS(  9 A  12)         HE2 
     GLU(  9 A  21)         HE2 
     GLU(  9 A  24)         HE2 
     ASP(  9 A  29)         HD2 
     ASP(  9 A  35)         HD2 
     ASP(  9 A  36)         HD2 
     ASP(  9 A  44)         HD2 
     GLU(  9 A  49)         HE2 
     HIS(  9 A  56)         HE2 
     ASP(  9 A  59)         HD2 
     ASP(  9 A  64)         HD2 
     GLU(  9 A  66)         HE2 
     ASP(  9 A  68)         HD2 
     GLU(  9 A  72)         HE2 
     GLU(  9 A  79)         HE2 
     GLU(  9 A  83)         HE2 
     GLU(  9 A  85)         HE2 
     HIS(  9 A  86)         HE2 
     HIS(  9 A  87)         HD1 
     HIS(  9 A  88)         HE2 
     HIS(  9 A  89)         HD1 
     HIS(  9 A  90)         HE2 
     HIS(  9 A  91)         HE2 
     GLU( 10 A   8)         HE2 
     HIS( 10 A  12)         HE2 
     GLU( 10 A  21)         HE2 
     GLU( 10 A  24)         HE2 
     ASP( 10 A  29)         HD2 
     ASP( 10 A  35)         HD2 
     ASP( 10 A  36)         HD2 
     ASP( 10 A  44)         HD2 
     GLU( 10 A  49)         HE2 
     HIS( 10 A  56)         HE2 
     ASP( 10 A  59)         HD2 
     ASP( 10 A  64)         HD2 
     GLU( 10 A  66)         HE2 
     ASP( 10 A  68)         HD2 
     GLU( 10 A  72)         HE2 
     GLU( 10 A  79)         HE2 
     GLU( 10 A  83)         HE2 
     GLU( 10 A  85)         HE2 
     HIS( 10 A  86)         HE2 
     HIS( 10 A  87)         HE2 
     HIS( 10 A  88)         HD1 
     HIS( 10 A  89)         HD1 
     HIS( 10 A  90)         HD1 
     HIS( 10 A  91)         HD1 
==> The following residues have extra atoms:                         
    
     RES MOD#C SEQ          ATOMS
    
     HIS(  1 A  91)          O2 
     HIS(  2 A  91)          O2 
     HIS(  3 A  91)          O2 
     HIS(  4 A  91)          O2 
     HIS(  5 A  91)          O2 
     HIS(  6 A  91)          O2 
     HIS(  7 A  91)          O2 
     HIS(  8 A  91)          O2 
     HIS(  9 A  91)          O2 
     HIS( 10 A  91)          O2 


ZR18_R3Cons_em_bcr3.pdb: Missing KEYWDS records

ZR18_R3Cons_em_bcr3.pdb: Missing TITLE record